Authors: Pratik Poudel
Abstract: The Key-Value (KV) cache is integral to efficient autoregressive inference in large language models (LLMs), yet its unbounded growth in stateful multi-turn scenarios presents major challenges. This paper examines the interplay between KV cache management strategies, the architectural context limits of models like meta-llama/Meta-Llama-3-8b-instruct, and the often-overlooked integrity of positional encodings. Through empirical analysis using a stateful benchmarking framework, we show that LLM generation quality degrades sharply when the accumulated KV cache approaches or exceeds the model's trained context window (e.g., 8192 tokens for Llama 3), a failure mode distinct from GPU memory exhaustion. Common eviction strategies, even high-retention ones (e.g., 99% via AttentionTop), can worsen performance if they disrupt positional coherence. Because LLMs rely on consistent positional signals (e.g., RoPE), compacting a cache by removing non-contiguous tokens can scramble these signals and lead to degenerative outputs. We further show that simple strategies preserving contiguous context blocks (e.g., keeping an initial "gist") can yield more coherent generations than complex or positionally disruptive ones. We advocate for eviction techniques that respect architectural limits, preserve positional structure, and view "cache health" holistically beyond mere size.
Authors: Yue Xun, Jiaxing Xu, Wenbo Gao, Chen Yang, Shujun Wang
Abstract: Resting-state fMRI has become a valuable tool for classifying brain disorders and constructing brain functional connectivity networks by tracking BOLD signals across brain regions. However, existing mod els largely neglect the multi-frequency nature of neuronal oscillations, treating BOLD signals as monolithic time series. This overlooks the cru cial fact that neurological disorders often manifest as disruptions within specific frequency bands, limiting diagnostic sensitivity and specificity. While some methods have attempted to incorporate frequency informa tion, they often rely on predefined frequency bands, which may not be optimal for capturing individual variability or disease-specific alterations. To address this, we propose a novel framework featuring Adaptive Cas cade Decomposition to learn task-relevant frequency sub-bands for each brain region and Frequency-Coupled Connectivity Learning to capture both intra- and nuanced cross-band interactions in a unified functional network. This unified network informs a novel message-passing mecha nism within our Unified-GCN, generating refined node representations for diagnostic prediction. Experimental results on the ADNI and ABIDE datasets demonstrate superior performance over existing methods. The code is available at https://github.com/XXYY20221234/Ada-FCN.
Authors: Qianyang Li, Xingjun Zhang, Peng Tao, Shaoxun Wang, Yancheng Pan, Jia Wei
Abstract: Forecasting long-term time series in IoT environments remains a significant challenge due to the non-stationary and multi-scale characteristics of sensor signals. Furthermore, error accumulation causes a decrease in forecast quality when predicting further into the future. Traditional methods are restricted to operate in time-domain, while the global frequency information achieved by Fourier transform would be regarded as stationary signals leading to blur the temporal patterns of transient events. We propose AWEMixer, an Adaptive Wavelet-Enhanced Mixer Network including two innovative components: 1) a Frequency Router designs to utilize the global periodicity pattern achieved by Fast Fourier Transform to adaptively weight localized wavelet subband, and 2) a Coherent Gated Fusion Block to achieve selective integration of prominent frequency features with multi-scale temporal representation through cross-attention and gating mechanism, which realizes accurate time-frequency localization while remaining robust to noise. Seven public benchmarks validate that our model is more effective than recent state-of-the-art models. Specifically, our model consistently achieves performance improvement compared with transformer-based and MLP-based state-of-the-art models in long-sequence time series forecasting. Code is available at https://github.com/hit636/AWEMixer
Authors: Mohamadreza Akbari Pour, Mohamad Sadeq Karimi, Amir Hossein Mazloumi
Abstract: Health prediction is crucial for ensuring reliability, minimizing downtime, and optimizing maintenance in industrial systems. Remaining Useful Life (RUL) prediction is a key component of this process; however, many existing models struggle to capture fine-grained temporal dependencies while dynamically prioritizing critical features across time for robust prognostics. To address these challenges, we propose a novel framework that integrates Temporal Convolutional Networks (TCNs) for localized temporal feature extraction with a modified Temporal Fusion Transformer (TFT) enhanced by Bi-LSTM encoder-decoder. This architecture effectively bridges short- and long-term dependencies while emphasizing salient temporal patterns. Furthermore, the incorporation of a multi-time-window methodology improves adaptability across diverse operating conditions. Extensive evaluations on benchmark datasets demonstrate that the proposed model reduces the average RMSE by up to 5.5%, underscoring its improved predictive accuracy compared to state-of-the-art methods. By closing critical gaps in current approaches, this framework advances the effectiveness of industrial prognostic systems and highlights the potential of advanced time-series transformers for RUL prediction.
Authors: Matteo Cercola, Michele Lomuscio, Dario Piga, Simone Formentin
Abstract: Human-in-the-loop calibration is often addressed via preference-based optimization, where algorithms learn from pairwise comparisons rather than explicit cost evaluations. While effective, methods such as Preferential Bayesian Optimization or Global optimization based on active preference learning with radial basis functions (GLISp) treat the system as a black box and ignore informative sensor measurements. In this work, we introduce a sensor-guided regularized extension of GLISp that integrates measurable descriptors into the preference-learning loop through a physics-informed hypothesis function and a least-squares regularization term. This injects grey-box structure, combining subjective feedback with quantitative sensor information while preserving the flexibility of preference-based search. Numerical evaluations on an analytical benchmark and on a human-in-the-loop vehicle suspension tuning task show faster convergence and superior final solutions compared to baseline GLISp.
Authors: Vaibhav Singh, Eugene Belilovsky, Rahaf Aljundi
Abstract: In this paper, we investigate the phenomenon of grokking, where models exhibit delayed generalization following overfitting on training data. We focus on data-scarce regimes where the number of training samples falls below the critical threshold, making grokking unobservable, and on practical scenarios involving distribution shift. We first show that Knowledge Distillation (KD) from a model that has already grokked on a distribution (p1) can induce and accelerate grokking on a different distribution (p2), even when the available data lies below the critical threshold. This highlights the value of KD for deployed models that must adapt to new distributions under limited data. We then study training on the joint distribution (p1, p2) and demonstrate that while standard supervised training fails when either distribution has insufficient data, distilling from models grokked on the individual distributions enables generalization. Finally, we examine a continual pretraining setup, where a grokked model transitions from p1 to p2, and find that KD both accelerates generalization and mitigates catastrophic forgetting, achieving strong performance even with only 10% of the data. Together, our results provide new insights into the mechanics of grokking under knowledge transfer and underscore the central role of KD in enabling generalization in low-data and evolving distribution settings.
Authors: Rubens Lacouture, Nathan Zhang, Ritvik Sharma, Marco Siracusa, Fredrik Kjolstad, Kunle Olukotun, Olivia Hsu
Abstract: As deep learning models scale, sparse computation and specialized dataflow hardware have emerged as powerful solutions to address efficiency. We propose FuseFlow, a compiler that converts sparse machine learning models written in PyTorch to fused sparse dataflow graphs for reconfigurable dataflow architectures (RDAs). FuseFlow is the first compiler to support general cross-expression fusion of sparse operations. In addition to fusion across kernels (expressions), FuseFlow also supports optimizations like parallelization, dataflow ordering, and sparsity blocking. It targets a cycle-accurate dataflow simulator for microarchitectural analysis of fusion strategies. We use FuseFlow for design-space exploration across four real-world machine learning applications with sparsity, showing that full fusion (entire cross-expression fusion across all computation in an end-to-end model) is not always optimal for sparse models-fusion granularity depends on the model itself. FuseFlow also provides a heuristic to identify and prune suboptimal configurations. Using Fuseflow, we achieve performance improvements, including a ~2.7x speedup over an unfused baseline for GPT-3 with BigBird block-sparse attention.
Authors: Liu Jiang, Zerui Bao, Shiqi Sheng, Di Zhu
Abstract: Large-scale networked services rely on deep soft-ware stacks and microservice orchestration, which increase instruction footprints and create frontend stalls that inflate tail latency and energy. We revisit instruction prefetching for these cloud workloads and present a design that aligns with SLO driven and self optimizing systems. Building on the Entangling Instruction Prefetcher (EIP), we introduce a Compressed Entry that captures up to eight destinations around a base using 36 bits by exploiting spatial clustering, and a Hierarchical Metadata Storage scheme that keeps only L1 resident and frequently queried entries on chip while virtualizing bulk metadata into lower levels. We further add a lightweight Online ML Controller that scores prefetch profitability using context features and a bandit adjusted threshold. On data center applications, our approach preserves EIP like speedups with smaller on chip state and improves efficiency for networked services in the ML era.
Authors: Xiaoda Wang, Yuji Zhao, Kaiqiao Han, Xiao Luo, Sanne van Rooij, Jennifer Stevens, Lifang He, Liang Zhan, Yizhou Sun, Wei Wang, Carl Yang
Abstract: Parkinson's disease (PD) shows heterogeneous, evolving brain-morphometry patterns. Modeling these longitudinal trajectories enables mechanistic insight, treatment development, and individualized 'digital-twin' forecasting. However, existing methods usually adopt recurrent neural networks and transformer architectures, which rely on discrete, regularly sampled data while struggling to handle irregular and sparse magnetic resonance imaging (MRI) in PD cohorts. Moreover, these methods have difficulty capturing individual heterogeneity including variations in disease onset, progression rate, and symptom severity, which is a hallmark of PD. To address these challenges, we propose CNODE (Conditional Neural ODE), a novel framework for continuous, individualized PD progression forecasting. The core of CNODE is to model morphological brain changes as continuous temporal processes using a neural ODE model. In addition, we jointly learn patient-specific initial time and progress speed to align individual trajectories into a shared progression trajectory. We validate CNODE on the Parkinson's Progression Markers Initiative (PPMI) dataset. Experimental results show that our method outperforms state-of-the-art baselines in forecasting longitudinal PD progression.
Authors: Caroline Uhler, Jiaqi Zhang
Abstract: Massive data collection holds the promise of a better understanding of complex phenomena and, ultimately, better decisions. Representation learning has become a key driver of deep learning applications, as it allows learning latent spaces that capture important properties of the data without requiring any supervised annotations. Although representation learning has been hugely successful in predictive tasks, it can fail miserably in causal tasks including predicting the effect of a perturbation/intervention. This calls for a marriage between representation learning and causal inference. An exciting opportunity in this regard stems from the growing availability of multi-modal data (observational and perturbational, imaging-based and sequencing-based, at the single-cell level, tissue-level, and organism-level). We outline a statistical and computational framework for causal structure and representation learning motivated by fundamental biomedical questions: how to effectively use observational and perturbational data to perform causal discovery on observed causal variables; how to use multi-modal views of the system to learn causal variables; and how to design optimal perturbations.
Authors: Lei Gao, Chaoyi Jiang, Hossein Entezari Zarch, Daniel Wong, Murali Annavaram
Abstract: Modern LLM serving systems must sustain high throughput while meeting strict latency SLOs across two distinct inference phases: compute-intensive prefill and memory-bound decode phases. Existing approaches either (1) aggregate both phases on shared GPUs, leading to interference between prefill and decode phases, which degrades time-between-tokens (TBT); or (2) disaggregate the two phases across GPUs, improving latency but wasting resources through duplicated models and KV cache transfers. We present DuetServe, a unified LLM serving framework that achieves disaggregation-level isolation within a single GPU. DuetServe operates in aggregated mode by default and dynamically activates SM-level GPU spatial multiplexing when TBT degradation is predicted. Its key idea is to decouple prefill and decode execution only when needed through fine-grained, adaptive SM partitioning that provides phase isolation only when contention threatens latency service level objectives (SLOs). DuetServe integrates (1) an attention-aware roofline model to forecast iteration latency, (2) a partitioning optimizer that selects the optimal SM split to maximize throughput under TBT constraints, and (3) an interruption-free execution engine that eliminates CPU-GPU synchronization overhead. Evaluations show that DuetServe improves total throughput by up to 1.3x while maintaining low generation latency compared to state-of-the-art frameworks.
Authors: Chaymae Yahyati, Ismail Lamaakal, Khalid El Makkaoui, Ibrahim Ouahbi, Yassine Maleh
Abstract: We introduce Simplex-FEM Networks (SiFEN), a learned piecewise-polynomial predictor that represents f: R^d -> R^k as a globally C^r finite-element field on a learned simplicial mesh in an optionally warped input space. Each query activates exactly one simplex and at most d+1 basis functions via barycentric coordinates, yielding explicit locality, controllable smoothness, and cache-friendly sparsity. SiFEN pairs degree-m Bernstein-Bezier polynomials with a light invertible warp and trains end-to-end with shape regularization, semi-discrete OT coverage, and differentiable edge flips. Under standard shape-regularity and bi-Lipschitz warp assumptions, SiFEN achieves the classic FEM approximation rate M^(-m/d) with M mesh vertices. Empirically, on synthetic approximation tasks, tabular regression/classification, and as a drop-in head on compact CNNs, SiFEN matches or surpasses MLPs and KANs at matched parameter budgets, improves calibration (lower ECE/Brier), and reduces inference latency due to geometric locality. These properties make SiFEN a compact, interpretable, and theoretically grounded alternative to dense MLPs and edge-spline networks.
Authors: Yushu Zhao, Zheng Wang, Minjia Zhang
Abstract: Mixture-of-Experts (MoE) models have shown strong potential in scaling language models efficiently by activating only a small subset of experts per input. However, their widespread deployment remains limited due to the high memory overhead associated with storing all expert parameters, particularly as the number of experts increases. To address this challenge, prior works have explored expert dropping and merging strategies, yet they often suffer from performance drop at high compression ratios. In this paper, we introduce PuzzleMoE, a training-free MoE compression method that achieves both high accuracy and efficient inference through two key innovations: First, PuzzleMoE performs sparse expert merging by identifying element-wise weight redundancy and specialization. It uses a dual-mask to capture both shared and expert-specific parameters. Second, to avoid the overhead of storing binary masks and signs, PuzzleMoE introduces a bit-packed encoding scheme that reuses underutilized exponent bits, enabling efficient MoE inference on GPUs. Extensive experiments demonstrate that PuzzleMoE can compress MoE models by up to 50% while maintaining accuracy across various tasks. Specifically, it outperforms prior MoE compression methods by up to 16.7% on MMLU at 50% compression ratio, and achieves up to 1.28\times inference speedup.
Authors: Matthew D. Kvalheim, Eduardo D. Sontag
Abstract: Given a "data manifold" $M\subset \mathbb{R}^n$ and "latent space" $\mathbb{R}^\ell$, an autoencoder is a pair of continuous maps consisting of an "encoder" $E\colon \mathbb{R}^n\to \mathbb{R}^\ell$ and "decoder" $D\colon \mathbb{R}^\ell\to \mathbb{R}^n$ such that the "round trip" map $D\circ E$ is as close as possible to the identity map $\mbox{id}_M$ on $M$. We present various topological limitations and capabilites inherent to the search for an autoencoder, and describe capabilities for autoencoding dynamical systems having $M$ as an invariant manifold.
Authors: Raymond Fan, Bryce Sandlund, Lin Myat Ko
Abstract: The volume hypothesis suggests deep learning is effective because it is likely to find flat minima due to their large volumes, and flat minima generalize well. This picture does not explain the role of large datasets in generalization. Measuring minima volumes under varying amounts of training data reveals sharp minima which generalize well exist, but are unlikely to be found due to their small volumes. Increasing data changes the loss landscape, such that previously small generalizing minima become (relatively) large.
Authors: Sebastian Ojeda, Rafael Velasquez, Nicol\'as Aparicio, Juanita Puentes, Paula C\'ardenas, Nicol\'as Andrade, Gabriel Gonz\'alez, Sergio Rinc\'on, Carolina Mu\~noz-Camargo, Pablo Arbel\'aez
Abstract: Antimicrobial peptides have emerged as promising molecules to combat antimicrobial resistance. However, fragmented datasets, inconsistent annotations, and the lack of standardized benchmarks hinder computational approaches and slow down the discovery of new candidates. To address these challenges, we present the Expanded Standardized Collection for Antimicrobial Peptide Evaluation (ESCAPE), an experimental framework integrating over 80.000 peptides from 27 validated repositories. Our dataset separates antimicrobial peptides from negative sequences and incorporates their functional annotations into a biologically coherent multilabel hierarchy, capturing activities across antibacterial, antifungal, antiviral, and antiparasitic classes. Building on ESCAPE, we propose a transformer-based model that leverages sequence and structural information to predict multiple functional activities of peptides. Our method achieves up to a 2.56% relative average improvement in mean Average Precision over the second-best method adapted for this task, establishing a new state-of-the-art multilabel peptide classification. ESCAPE provides a comprehensive and reproducible evaluation framework to advance AI-driven antimicrobial peptide research.
Authors: Luigi Caputi, Nicholas Meadows, Henri Riihim\"aki
Abstract: We explore the recently introduced persistent reachability homology (PRH) of digraph data, i.e. data in the form of directed graphs. In particular, we study the effectiveness of PRH in network classification task in a key neuroscience problem: epilepsy detection. PRH is a variation of the persistent homology of digraphs, more traditionally based on the directed flag complex (DPH). A main advantage of PRH is that it considers the condensations of the digraphs appearing in the persistent filtration and thus is computed from smaller digraphs. We compare the effectiveness of PRH to that of DPH and we show that PRH outperforms DPH in the classification task. We use the Betti curves and their integrals as topological features and implement our pipeline on support vector machine.
Authors: Jiwoo Shin, Byeonghu Na, Mina Kang, Wonhyeok Choi, Il-chul Moon
Abstract: Recent advances in text-to-image generative models have raised concerns about their potential to produce harmful content when provided with malicious input text prompts. To address this issue, two main approaches have emerged: (1) fine-tuning the model to unlearn harmful concepts and (2) training-free guidance methods that leverage negative prompts. However, we observe that combining these two orthogonal approaches often leads to marginal or even degraded defense performance. This observation indicates a critical incompatibility between two paradigms, which hinders their combined effectiveness. In this work, we address this issue by proposing a conceptually simple yet experimentally robust method: replacing the negative prompts used in training-free methods with implicit negative embeddings obtained through concept inversion. Our method requires no modification to either approach and can be easily integrated into existing pipelines. We experimentally validate its effectiveness on nudity and violence benchmarks, demonstrating consistent improvements in defense success rate while preserving the core semantics of input prompts.
Authors: Brenda Nogueira, Meng Jiang, Nitesh V. Chawla, Nuno Moniz
Abstract: In molecular property prediction, the most valuable compounds (e.g., high potency) often occupy sparse regions of the target space. Standard Graph Neural Networks (GNNs) commonly optimize for the average error, underperforming on these uncommon but critical cases, with existing oversampling methods often distorting molecular topology. In this paper, we introduce SPECTRA, a Spectral Target-Aware graph augmentation framework that generates realistic molecular graphs in the spectral domain. SPECTRA (i) reconstructs multi-attribute molecular graphs from SMILES; (ii) aligns molecule pairs via (Fused) Gromov-Wasserstein couplings to obtain node correspondences; (iii) interpolates Laplacian eigenvalues, eigenvectors and node features in a stable share-basis; and (iv) reconstructs edges to synthesize physically plausible intermediates with interpolated targets. A rarity-aware budgeting scheme, derived from a kernel density estimation of labels, concentrates augmentation where data are scarce. Coupled with a spectral GNN using edge-aware Chebyshev convolutions, SPECTRA densifies underrepresented regions without degrading global accuracy. On benchmarks, SPECTRA consistently improves error in relevant target ranges while maintaining competitive overall MAE, and yields interpretable synthetic molecules whose structure reflects the underlying spectral geometry. Our results demonstrate that spectral, geometry-aware augmentation is an effective and efficient strategy for imbalanced molecular property regression.
Authors: Matthew S. Zhang, Stephen Huan, Jerry Huang, Nicholas M. Boffi, Sitan Chen, Sinho Chewi
Abstract: SDE-based methods such as denoising diffusion probabilistic models (DDPMs) have shown remarkable success in real-world sample generation tasks. Prior analyses of DDPMs have been focused on the exponential Euler discretization, showing guarantees that generally depend at least linearly on the dimension or initial Fisher information. Inspired by works in log-concave sampling (Shen and Lee, 2019), we analyze an integrator -- the denoising diffusion randomized midpoint method (DDRaM) -- that leverages an additional randomized midpoint to better approximate the SDE. Using a recently-developed analytic framework called the "shifted composition rule", we show that this algorithm enjoys favorable discretization properties under appropriate smoothness assumptions, with sublinear $\widetilde{O}(\sqrt{d})$ score evaluations needed to ensure convergence. This is the first sublinear complexity bound for pure DDPM sampling -- prior works which obtained such bounds worked instead with ODE-based sampling and had to make modifications to the sampler which deviate from how they are used in practice. We also provide experimental validation of the advantages of our method, showing that it performs well in practice with pre-trained image synthesis models.
Authors: Jingchen Bi, Rodrigo Mesa-Arango
Abstract: This paper utilizes a machine learning model to estimate the consumer's behavior for food products with innovative transportation certificates in the U.S. Building on previous research that examined demand for food products with supply chain traceability using stated preference analysis, transportation factors were identified as significant in consumer food purchasing choices. Consequently, a second experiment was conducted to pinpoint the specific transportation attributes valued by consumers. A machine learning model was applied, and five innovative certificates related to transportation were proposed: Transportation Mode, Internet of Things (IoT), Safety measures, Energy Source, and Must Arrive By Dates (MABDs). The preference experiment also incorporated product-specific and decision-maker factors for control purposes. The findings reveal a notable inclination toward safety and energy certificates within the transportation domain of the U.S. food supply chain. Additionally, the study examined the influence of price, product type, certificates, and decision-maker factors on purchasing choices. Ultimately, the study offers data-driven recommendations for improving food supply chain systems.
Authors: Arthur Chen, Zuxin Liu, Jianguo Zhang, Akshara Prabhakar, Zhiwei Liu, Shelby Heinecke, Silvio Savarese, Victor Zhong, Caiming Xiong
Abstract: Large language model (LLM)-based agents struggle to generalize to novel and complex environments, such as unseen websites or new sets of functions, due to a fundamental mismatch between their pre-training and test-time conditions. This challenge stems from two distinct failure modes: a syntactic misunderstanding of environment-specific components like observation formats, and a semantic misunderstanding of state-transition dynamics, which are only revealed at test time. To address these issues, we propose two distinct and complementary strategies for adapting LLM agents by leveraging environment-specific information available during deployment. First, an online distributional adaptation method parameterizes environmental nuances by learning a lightweight adaptation vector that biases the model's output distribution, enabling rapid alignment with an environment response format. Second, a deployment-time dynamics grounding method employs a persona-driven exploration phase to systematically probe and learn the environment's causal dynamics before task execution, equipping the agent with a nonparametric world model. We evaluate these strategies across diverse agentic benchmarks, including function calling and web navigation. Our empirical results show the effectiveness of both strategies across all benchmarks with minimal computational cost. We find that dynamics grounding is particularly effective in complex environments where unpredictable dynamics pose a major obstacle, demonstrating a robust path toward more generalizable and capable LLM-based agents. For example, on the WebArena multi-site split, this method increases the agent's success rate from 2% to 23%.
Authors: Alvaro Prat, Leo Zhang, Charlotte M. Deane, Yee Whye Teh, Garrett M. Morris
Abstract: Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are often hindered by chemically implausible outputs, poor generalisability, and high computational cost. To address these challenges, we introduce a novel fragmentation scheme, leveraging inductive biases from structural chemistry, to decompose ligands into rigid-body fragments. Building on this decomposition, we present SigmaDock, an SE(3) Riemannian diffusion model that generates poses by learning to reassemble these rigid bodies within the binding pocket. By operating at the level of fragments in SE(3), SigmaDock exploits well-established geometric priors while avoiding overly complex diffusion processes and unstable training dynamics. Experimentally, we show SigmaDock achieves state-of-the-art performance, reaching Top-1 success rates (RMSD<2 & PB-valid) above 79.9% on the PoseBusters set, compared to 12.7-30.8% reported by recent deep learning approaches, whilst demonstrating consistent generalisation to unseen proteins. SigmaDock is the first deep learning approach to surpass classical physics-based docking under the PB train-test split, marking a significant leap forward in the reliability and feasibility of deep learning for molecular modelling.
Authors: Thore Gerlach, Michael Schenk, Verena Kain
Abstract: We introduce theoretically grounded Continuous Semi-Quantum Boltzmann Machines (CSQBMs) that supports continuous-action reinforcement learning. By combining exponential-family priors over visible units with quantum Boltzmann distributions over hidden units, CSQBMs yield a hybrid quantum-classical model that reduces qubit requirements while retaining strong expressiveness. Crucially, gradients with respect to continuous variables can be computed analytically, enabling direct integration into Actor-Critic algorithms. Building on this, we propose a continuous Q-learning framework that replaces global maximization by efficient sampling from the CSQBM distribution, thereby overcoming instability issues in continuous control.
Authors: Esha Sharma, Lauren Davis, Julie Ivy, Min Chi
Abstract: Food banks are crucial for alleviating food insecurity, but their effectiveness hinges on accurately forecasting highly volatile in-kind donations to ensure equitable and efficient resource distribution. Traditional forecasting models often fail to maintain consistent accuracy due to unpredictable fluctuations and concept drift driven by seasonal variations and natural disasters such as hurricanes in the Southeastern U.S. and wildfires in the West Coast. To address these challenges, we propose FoodRL, a novel reinforcement learning (RL) based metalearning framework that clusters and dynamically weights diverse forecasting models based on recent performance and contextual information. Evaluated on multi-year data from two structurally distinct U.S. food banks-one large regional West Coast food bank affected by wildfires and another state-level East Coast food bank consistently impacted by hurricanes, FoodRL consistently outperforms baseline methods, particularly during periods of disruption or decline. By delivering more reliable and adaptive forecasts, FoodRL can facilitate the redistribution of food equivalent to 1.7 million additional meals annually, demonstrating its significant potential for social impact as well as adaptive ensemble learning for humanitarian supply chains.
Authors: Di Chen, Jia Li, Michael Zhang
Abstract: Autonomous vehicles (AVs) are expected to be commercially available in the near future, leading to mixed autonomy traffic consisting of both AVs and human-driven vehicles (HVs). Although numerous studies have shown that AVs can be deployed to benefit the overall traffic system performance by incorporating system-level goals into their decision making, it is not clear whether the benefits still exist when agents act out of self-interest -- a trait common to all driving agents, both human and autonomous. This study aims to understand whether self-interested AVs can bring benefits to all driving agents in mixed autonomy traffic systems. The research is centered on the concept of collective rationality (CR). This concept, originating from game theory and behavioral economics, means that driving agents may cooperate collectively even when pursuing individual interests. Our recent research has proven the existence of CR in an analytical game-theoretical model and empirically in mixed human-driven traffic. In this paper, we demonstrate that CR can be attained among driving agents trained using deep reinforcement learning (DRL) with a simple reward design. We examine the extent to which self-interested traffic agents can achieve CR without directly incorporating system-level objectives. Results show that CR consistently emerges in various scenarios, which indicates the robustness of this property. We also postulate a mechanism to explain the emergence of CR in the microscopic and dynamic environment and verify it based on simulation evidence. This research suggests the possibility of leveraging advanced learning methods (such as federated learning) to achieve collective cooperation among self-interested driving agents in mixed-autonomy systems.
Authors: Shuvendu Roy, Hossein Hajimirsadeghi, Mengyao Zhai, Golnoosh Samei
Abstract: Recent advances in large language models have demonstrated the promise of unsupervised reinforcement learning (RL) methods for enhancing reasoning capabilities without external supervision. However, the generalizability of these label-free RL approaches to smaller base models with limited reasoning capabilities remains unexplored. In this work, we systematically investigate the performance of label-free RL methods across different model sizes and reasoning strengths, from 0.5B to 7B parameters. Our empirical analysis reveals critical limitations: label-free RL is highly dependent on the base model's pre-existing reasoning capability, with performance often degrading below baseline levels for weaker models. We find that smaller models fail to generate sufficiently long or diverse chain-of-thought reasoning to enable effective self-reflection, and that training data difficulty plays a crucial role in determining success. To address these challenges, we propose a simple yet effective method for label-free RL that utilizes curriculum learning to progressively introduce harder problems during training and mask no-majority rollouts during training. Additionally, we introduce a data curation pipeline to generate samples with predefined difficulty. Our approach demonstrates consistent improvements across all model sizes and reasoning capabilities, providing a path toward more robust unsupervised RL that can bootstrap reasoning abilities in resource-constrained models. We make our code available at https://github.com/BorealisAI/CuMa
Authors: Bassel Al Omari, Michael Matthews, Alexander Rutherford, Jakob Nicolaus Foerster
Abstract: Progress in multi-agent reinforcement learning (MARL) requires challenging benchmarks that assess the limits of current methods. However, existing benchmarks often target narrow short-horizon challenges that do not adequately stress the long-term dependencies and generalization capabilities inherent in many multi-agent systems. To address this, we first present \textit{Craftax-MA}: an extension of the popular open-ended RL environment, Craftax, that supports multiple agents and evaluates a wide range of general abilities within a single environment. Written in JAX, \textit{Craftax-MA} is exceptionally fast with a training run using 250 million environment interactions completing in under an hour. To provide a more compelling challenge for MARL, we also present \textit{Craftax-Coop}, an extension introducing heterogeneous agents, trading and more mechanics that require complex cooperation among agents for success. We provide analysis demonstrating that existing algorithms struggle with key challenges in this benchmark, including long-horizon credit assignment, exploration and cooperation, and argue for its potential to drive long-term research in MARL.
Authors: Lunjia Hu, Haipeng Luo, Spandan Senapati, Vatsal Sharan
Abstract: Multicalibration [HJKRR18] is an algorithmic fairness perspective that demands that the predictions of a predictor are correct conditional on themselves and membership in a collection of potentially overlapping subgroups of a population. The work of [NR23] established a surprising connection between multicalibration for an arbitrary property $\Gamma$ (e.g., mean or median) and property elicitation: a property $\Gamma$ can be multicalibrated if and only if it is elicitable, where elicitability is the notion that the true property value of a distribution can be obtained by solving a regression problem over the distribution. In the online setting, [NR23] proposed an inefficient algorithm that achieves $\sqrt T$ $\ell_2$-multicalibration error for a hypothesis class of group membership functions and an elicitable property $\Gamma$, after $T$ rounds of interaction between a forecaster and adversary. In this paper, we generalize multicalibration for an elicitable property $\Gamma$ from group membership functions to arbitrary bounded hypothesis classes and introduce a stronger notion -- swap multicalibration, following [GKR23]. Subsequently, we propose an oracle-efficient algorithm which, when given access to an online agnostic learner, achieves $T^{1/(r+1)}$ $\ell_r$-swap multicalibration error with high probability (for $r\ge2$) for a hypothesis class with bounded sequential Rademacher complexity and an elicitable property $\Gamma$. For the special case of $r=2$, this implies an oracle-efficient algorithm that achieves $T^{1/3}$ $\ell_2$-swap multicalibration error, which significantly improves on the previously established bounds for the problem [NR23, GMS25, LSS25a], and completely resolves an open question raised in [GJRR24] on the possibility of an oracle-efficient algorithm that achieves $\sqrt{T}$ $\ell_2$-mean multicalibration error by answering it in a strongly affirmative sense.
Authors: Paula Rodriguez-Diaz, Kirk Bansak Elisabeth Paulson
Abstract: Many real-world decisions are made under uncertainty by solving optimization problems using predicted quantities. This predict-then-optimize paradigm has motivated decision-focused learning, which trains models with awareness of how the optimizer uses predictions, improving the performance of downstream decisions. Despite its promise, scaling is challenging: state-of-the-art methods either differentiate through a solver or rely on task-specific surrogates, both of which require frequent and expensive calls to an optimizer, often a combinatorial one. In this paper, we leverage dual variables from the downstream problem to shape learning and introduce Dual-Guided Loss (DGL), a simple, scalable objective that preserves decision alignment while reducing solver dependence. We construct DGL specifically for combinatorial selection problems with natural one-of-many constraints, such as matching, knapsack, and shortest path. Our approach (a) decouples optimization from gradient updates by solving the downstream problem only periodically; (b) between refreshes, trains on dual-adjusted targets using simple differentiable surrogate losses; and (c) as refreshes become less frequent, drives training cost toward standard supervised learning while retaining strong decision alignment. We prove that DGL has asymptotically diminishing decision regret, analyze runtime complexity, and show on two problem classes that DGL matches or exceeds state-of-the-art DFL methods while using far fewer solver calls and substantially less training time. Code is available at https://github.com/paularodr/Dual-Guided-Learning.
Authors: A. Ganapathi Rao, Sathish Krishna Anumula, Aditya Kumar Singh, Renukhadevi M, Y. Jeevan Nagendra Kumar, Tammineni Rama Tulasi
Abstract: It involves the completely novel ways of integrating ML algorithms with traditional statistical modelling that has changed the way we analyze data, do predictive analytics or make decisions in the fields of the data. In this paper, we study some ML and statistical model connections to understand ways in which some modern ML algorithms help 'enrich' conventional models; we demonstrate how new algorithms improve performance, scale, flexibility and robustness of the traditional models. It shows that the hybrid models are of great improvement in predictive accuracy, robustness, and interpretability
Authors: Hadi Reisizadeh, Jiajun Ruan, Yiwei Chen, Soumyadeep Pal, Sijia Liu, Mingyi Hong
Abstract: Unlearning in large language models (LLMs) is critical for regulatory compliance and for building ethical generative AI systems that avoid producing private, toxic, illegal, or copyrighted content. Despite rapid progress, in this work we show that \textit{almost all} existing unlearning methods fail to achieve true forgetting in practice. Specifically, while evaluations of these `unlearned' models under deterministic (greedy) decoding often suggest successful knowledge removal using standard benchmarks (as has been done in the literature), we show that sensitive information reliably resurfaces when models are sampled with standard probabilistic decoding. To rigorously capture this vulnerability, we introduce \texttt{leak@$k$}, a new meta-evaluation metric that quantifies the likelihood of forgotten knowledge reappearing when generating $k$ samples from the model under realistic decoding strategies. Using three widely adopted benchmarks, TOFU, MUSE, and WMDP, we conduct the first large-scale, systematic study of unlearning reliability using our newly defined \texttt{leak@$k$} metric. Our findings demonstrate that knowledge leakage persists across methods and tasks, underscoring that current state-of-the-art unlearning techniques provide only limited forgetting and highlighting the urgent need for more robust approaches to LLM unlearning.
Authors: Zhankun Luo, Abolfazl Hashemi
Abstract: This work investigates the structural properties, cycloid trajectories, and non-asymptotic convergence guarantees of the Expectation-Maximization (EM) algorithm for two-component Mixed Linear Regression (2MLR) with unknown mixing weights and regression parameters. Recent studies have established global convergence for 2MLR with known balanced weights and super-linear convergence in noiseless and high signal-to-noise ratio (SNR) regimes. However, the theoretical behavior of EM in the fully unknown setting remains unclear, with its trajectory and convergence order not yet fully characterized. We derive explicit EM update expressions for 2MLR with unknown mixing weights and regression parameters across all SNR regimes and analyze their structural properties and cycloid trajectories. In the noiseless case, we prove that the trajectory of the regression parameters in EM iterations traces a cycloid by establishing a recurrence relation for the sub-optimality angle, while in high SNR regimes we quantify its discrepancy from the cycloid trajectory. The trajectory-based analysis reveals the order of convergence: linear when the EM estimate is nearly orthogonal to the ground truth, and quadratic when the angle between the estimate and ground truth is small at the population level. Our analysis establishes non-asymptotic guarantees by sharpening bounds on statistical errors between finite-sample and population EM updates, relating EM's statistical accuracy to the sub-optimality angle, and proving convergence with arbitrary initialization at the finite-sample level. This work provides a novel trajectory-based framework for analyzing EM in Mixed Linear Regression.
Authors: Esha Chowdhury (Dhaka University of Engineering,Technology Gazipur, Bangladesh)
Abstract: Accurate prediction of cardiovascular disease (CVD) risk is crucial for healthcare institutions. This study addresses the growing prevalence of diabetes and its strong link to heart disease by proposing an efficient CVD risk prediction model for diabetic patients using machine learning (ML) and hybrid deep learning (DL) approaches. The BRFSS dataset was preprocessed by removing duplicates, handling missing values, identifying categorical and numerical features, and applying Principal Component Analysis (PCA) for feature extraction. Several ML models, including Decision Trees (DT), Random Forest (RF), k-Nearest Neighbors (KNN), Support Vector Machine (SVM), AdaBoost, and XGBoost, were implemented, with XGBoost achieving the highest accuracy of 0.9050. Various DL models, such as Artificial Neural Networks (ANN), Deep Neural Networks (DNN), Recurrent Neural Networks (RNN), Convolutional Neural Networks (CNN), Long Short-Term Memory (LSTM), Bidirectional LSTM (BiLSTM), and Gated Recurrent Unit (GRU), as well as hybrid models combining CNN with LSTM, BiLSTM, and GRU, were also explored. Some of these models achieved perfect recall (1.00), with the LSTM model achieving the highest accuracy of 0.9050. Our research highlights the effectiveness of ML and DL models in predicting CVD risk among diabetic patients, automating and enhancing clinical decision-making. High accuracy and F1 scores demonstrate these models' potential to improve personalized risk management and preventive strategies.
Authors: Siyuan Li, Yifan Sun, Lei Cheng, Lewen Wang, Yang Liu, Weiqing Liu, Jianlong Li, Jiang Bian, Shikai Fang
Abstract: Generative models for multivariate time series are essential for data augmentation, simulation, and privacy preservation, yet current state-of-the-art diffusion-based approaches are slow and limited to fixed-length windows. We propose FAR-TS, a simple yet effective framework that combines disentangled factorization with an autoregressive Transformer over a discrete, quantized latent space to generate time series. Each time series is decomposed into a data-adaptive basis that captures static cross-channel correlations and temporal coefficients that are vector-quantized into discrete tokens. A LLaMA-style autoregressive Transformer then models these token sequences, enabling fast and controllable generation of sequences with arbitrary length. Owing to its streamlined design, FAR-TS achieves orders-of-magnitude faster generation than Diffusion-TS while preserving cross-channel correlations and an interpretable latent space, enabling high-quality and flexible time series synthesis.
Authors: Gimun Bae (Department of Statistics, Korea University, Seoul, Republic of Korea), Seung Jun Shin (Department of Statistics, Korea University, Seoul, Republic of Korea)
Abstract: The ROC-SVM, originally proposed by Rakotomamonjy, directly maximizes the area under the ROC curve (AUC) and has become an attractive alternative of the conventional binary classification under the presence of class imbalance. However, its practical use is limited by high computational cost, as training involves evaluating all $O(n^2)$. To overcome this limitation, we develop a scalable variant of the ROC-SVM that leverages incomplete U-statistics, thereby substantially reducing computational complexity. We further extend the framework to nonlinear classification through a low-rank kernel approximation, enabling efficient training in reproducing kernel Hilbert spaces. Theoretical analysis establishes an error bound that justifies the proposed approximation, and empirical results on both synthetic and real datasets demonstrate that the proposed method achieves comparable AUC performance to the original ROC-SVM with drastically reduced training time.
Authors: Rongbin Ye, Jiaqi Chen
Abstract: The financial industry faces a significant challenge modeling and risk portfolios: balancing the predictability of advanced machine learning models, neural network models, and explainability required by regulatory entities (such as Office of the Comptroller of the Currency, Consumer Financial Protection Bureau). This paper intends to fill the gap in the application between these "black box" models and explainability frameworks, such as LIME and SHAP. Authors elaborate on the application of these frameworks on different models and demonstrates the more complex models with better prediction powers could be applied and reach the same level of the explainability, using SHAP and LIME. Beyond the comparison and discussion of performances, this paper proposes a novel five dimensional framework evaluating Inherent Interpretability, Global Explanations, Local Explanations, Consistency, and Complexity to offer a nuanced method for assessing and comparing model explainability beyond simple accuracy metrics. This research demonstrates the feasibility of employing sophisticated, high performing ML models in regulated financial environments by utilizing modern explainability techniques and provides a structured approach to evaluate the crucial trade offs between model performance and interpretability.
Authors: Zhiqi Bu
Abstract: Model depth is a double-edged sword in deep learning: deeper models achieve higher accuracy but require higher computational cost. To efficiently train models at scale, an effective strategy is the progressive training, which scales up model capacity during training, hence significantly reducing computation with little to none performance degradation. In this work, we study the depth expansion of large models through the lens of optimization theory and feature learning, offering insights on the initialization of new layers, hyperparameter transfer, learning rate schedule, and timing of model expansion. Specifically, we propose zero/one-layer progressive training for the optimal tradeoff between computation and loss. For example, zero/one-layer progressive training on GPT2 can save $\approx 80\%$ compute, or equivalently accelerate $\approx 5\times$ while achieving almost the same loss, compared to to a fully trained 60-layer model with 7B parameters.
Authors: Xinheng He, Yijia Zhang, Haowei Lin, Xingang Peng, Xiangzhe Kong, Mingyu Li, Jianzhu Ma
Abstract: Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. However, most AI-driven approaches neglect the importance of endogenous protein interactions with peptides, which may result in suboptimal molecule designs. In this work, we present Peptide2Mol, an E(3)-equivariant graph neural network diffusion model that generates small molecules by referencing both the original peptide binders and their surrounding protein pocket environments. Trained on large datasets and leveraging sophisticated modeling techniques, Peptide2Mol not only achieves state-of-the-art performance in non-autoregressive generative tasks, but also produces molecules with similarity to the original peptide binder. Additionally, the model allows for molecule optimization and peptidomimetic design through a partial diffusion process. Our results highlight Peptide2Mol as an effective deep generative model for generating and optimizing bioactive small molecules from protein binding pockets.
Authors: Runsheng Ren, Jing Li, Yanxiu Li, Shixun Huang, Jun Shen, Wanqing Li, John Le, Sheng Wang
Abstract: Accurately forecasting carbon prices is essential for informed energy market decision-making, guiding sustainable energy planning, and supporting effective decarbonization strategies. However, it remains challenging due to structural breaks and high-frequency noise caused by frequent policy interventions and market shocks. Existing studies, including the most recent baseline approaches, have attempted to incorporate breakpoints but often treat denoising and modeling as separate processes and lack systematic evaluation across advanced deep learning architectures, limiting the robustness and the generalization capability. To address these gaps, this paper proposes a comprehensive hybrid framework that integrates structural break detection (Bai-Perron, ICSS, and PELT algorithms), wavelet signal denoising, and three state-of-the-art deep learning models (LSTM, GRU, and TCN). Using European Union Allowance (EUA) spot prices from 2007 to 2024 and exogenous features such as energy prices and policy indicators, the framework constructs univariate and multivariate datasets for comparative evaluation. Experimental results demonstrate that our proposed PELT-WT-TCN achieves the highest prediction accuracy, reducing forecasting errors by 22.35% in RMSE and 18.63% in MAE compared to the state-of-the-art baseline model (Breakpoints with Wavelet and LSTM), and by 70.55% in RMSE and 74.42% in MAE compared to the original LSTM without decomposition from the same baseline study. These findings underscore the value of integrating structural awareness and multiscale decomposition into deep learning architectures to enhance accuracy and interpretability in carbon price forecasting and other nonstationary financial time series.
Authors: Daniel S. Lee, Mayra S. Haedo-Cruz, Chen Jiang, Oshin Miranda, LiRong Wang
Abstract: Transformer-based deep learning models have shown promise for disease risk prediction using electronic health records(EHRs), but modeling temporal dependencies remains a key challenge due to irregular visit intervals and lack of uniform structure. We propose a Bi-Positional Embedding Transformer Encoder or BiPETE for single-disease prediction, which integrates rotary positional embeddings to encode relative visit timing and sinusoidal embeddings to preserve visit order. Without relying on large-scale pretraining, BiPETE is trained on EHR data from two mental health cohorts-depressive disorder and post-traumatic stress disorder (PTSD)-to predict the risk of alcohol and substance use disorders (ASUD). BiPETE outperforms baseline models, improving the area under the precision-recall curve (AUPRC) by 34% and 50% in the depression and PTSD cohorts, respectively. An ablation study further confirms the effectiveness of the dual positional encoding strategy. We apply the Integrated Gradients method to interpret model predictions, identifying key clinical features associated with ASUD risk and protection, such as abnormal inflammatory, hematologic, and metabolic markers, as well as specific medications and comorbidities. Overall, these key clinical features identified by the attribution methods contribute to a deeper understanding of the risk assessment process and offer valuable clues for mitigating potential risks. In summary, our study presents a practical and interpretable framework for disease risk prediction using EHR data, which can achieve strong performance.
Authors: Dongsu Lee, Daehee Lee, Amy Zhang
Abstract: This work presents MAC-Flow, a simple yet expressive framework for multi-agent coordination. We argue that requirements of effective coordination are twofold: (i) a rich representation of the diverse joint behaviors present in offline data and (ii) the ability to act efficiently in real time. However, prior approaches often sacrifice one for the other, i.e., denoising diffusion-based solutions capture complex coordination but are computationally slow, while Gaussian policy-based solutions are fast but brittle in handling multi-agent interaction. MAC-Flow addresses this trade-off by first learning a flow-based representation of joint behaviors, and then distilling it into decentralized one-step policies that preserve coordination while enabling fast execution. Across four different benchmarks, including $12$ environments and $34$ datasets, MAC-Flow alleviates the trade-off between performance and computational cost, specifically achieving about $\boldsymbol{\times14.5}$ faster inference compared to diffusion-based MARL methods, while maintaining good performance. At the same time, its inference speed is similar to that of prior Gaussian policy-based offline multi-agent reinforcement learning (MARL) methods.
Authors: Dongjin Park, Hasung Yeo, Joon-Woo Lee
Abstract: Federated fine-tuning (FFT) adapts foundation models to decentralized data but remains fragile under heterogeneous client distributions due to local drift, i.e., client-level update divergences that induce systematic bias and amplified variance in the global model. Existing aggregation and personalization methods largely correct drift post hoc, which proves brittle under extreme non-IID conditions. We introduce OvA-LP, a minimalist framework that is, to our knowledge, the first explicitly designed to suppress drift at its source within the PEFT-based FFT paradigm. OvA-LP combines linear probing on a frozen encoder with a one-vs-all head and a simple two-stage procedure, preserving pretrained feature geometry and decoupling logits to prevent the mechanisms that amplify drift. On CIFAR-100 with 100 clients, averaged over shard-1, shard-2, and Bernoulli-Dirichlet partitions, OvA-LP retains 95.9% of its IID accuracy, whereas state-of-the-art FFT baselines retain only 10.1% (PFPT) and 34.5% (FFT-MoE) under the same conditions. OvA-LP further maintains resilience under both symmetric and asymmetric label noise. In addition, precomputing encoder features makes per-round cost nearly independent of encoder size. Together, these results demonstrate that OvA-LP provides a principled and efficient basis for robust FFT under heterogeneity.
Authors: \'Alvaro Guglielmin Becker, Lana Bertoldo Rossato, Anderson Rocha Tavares
Abstract: Creating programs to represent board games can be a time-consuming task. Large Language Models (LLMs) arise as appealing tools to expedite this process, given their capacity to efficiently generate code from simple contextual information. In this work, we propose a method to test how capable three LLMs (Claude, DeepSeek and ChatGPT) are at creating code for board games, as well as new variants of existing games.
Authors: Felix Divo, Maurice Kraus, Anh Q. Nguyen, Hao Xue, Imran Razzak, Flora D. Salim, Kristian Kersting, Devendra Singh Dhami
Abstract: Text offers intuitive access to information. This can, in particular, complement the density of numerical time series, thereby allowing improved interactions with time series models to enhance accessibility and decision-making. While the creation of question-answering datasets and models has recently seen remarkable growth, most research focuses on question answering (QA) on vision and text, with time series receiving minute attention. To bridge this gap, we propose a challenging novel time series QA (TSQA) dataset, QuAnTS, for Question Answering on Time Series data. Specifically, we pose a wide variety of questions and answers about human motion in the form of tracked skeleton trajectories. We verify that the large-scale QuAnTS dataset is well-formed and comprehensive through extensive experiments. Thoroughly evaluating existing and newly proposed baselines then lays the groundwork for a deeper exploration of TSQA using QuAnTS. Additionally, we provide human performances as a key reference for gauging the practical usability of such models. We hope to encourage future research on interacting with time series models through text, enabling better decision-making and more transparent systems.
Authors: Fernando Berzal
Abstract: The loss function used to train a neural network is strongly connected to its output layer from a statistical point of view. This technical report analyzes common activation functions for a neural network output layer, like linear, sigmoid, ReLU, and softmax, detailing their mathematical properties and their appropriate use cases. A strong statistical justification exists for the selection of the suitable loss function for training a deep learning model. This report connects common loss functions such as Mean Squared Error (MSE), Mean Absolute Error (MAE), and various Cross-Entropy losses to the statistical principle of Maximum Likelihood Estimation (MLE). Choosing a specific loss function is equivalent to assuming a specific probability distribution for the model output, highlighting the link between these functions and the Generalized Linear Models (GLMs) that underlie network output layers. Additional scenarios of practical interest are also considered, such as alternative output encodings, constrained outputs, and distributions with heavy tails.
Authors: Aras Erarslan, Carlos Sevilla Salcedo, Ville Tanskanen, Anni Nisov, Eero P\"aiv\"akumpu, Heikki Aisala, Kaisu Honkap\"a\"a, Arto Klami, Petrus Mikkola
Abstract: Preferential Bayesian optimization allows optimization of objectives that are either expensive or difficult to measure directly, by relying on a minimal number of comparative evaluations done by a human expert. Generating candidate solutions for evaluation is also often expensive, but this cost is ignored by existing methods. We generalize preference-based optimization to explicitly account for production and evaluation costs with Consecutive Preferential Bayesian Optimization, reducing production cost by constraining comparisons to involve previously generated candidates. We also account for the perceptual ambiguity of the oracle providing the feedback by incorporating a Just-Noticeable Difference threshold into a probabilistic preference model to capture indifference to small utility differences. We adapt an information-theoretic acquisition strategy to this setting, selecting new configurations that are most informative about the unknown optimum under a preference model accounting for the perceptual ambiguity. We empirically demonstrate a notable increase in accuracy in setups with high production costs or with indifference feedback.
Authors: Simon Baur, Tristan Ruhwedel, Ekin B\"oke, Zuzanna Kobus, Gergana Lishkova, Christoph Wetz, Holger Amthauer, Christoph Roderburg, Frank Tacke, Julian M. Rogasch, Wojciech Samek, Henning Jann, Jackie Ma, Johannes Eschrich
Abstract: Peptide receptor radionuclide therapy (PRRT) is an established treatment for metastatic neuroendocrine tumors (NETs), yet long-term disease control occurs only in a subset of patients. Predicting progression-free survival (PFS) could support individualized treatment planning. This study evaluates laboratory, imaging, and multimodal deep learning models for PFS prediction in PRRT-treated patients. In this retrospective, single-center study 116 patients with metastatic NETs undergoing 177Lu-DOTATOC were included. Clinical characteristics, laboratory values, and pretherapeutic somatostatin receptor positron emission tomography/computed tomographies (SR-PET/CT) were collected. Seven models were trained to classify low- vs. high-PFS groups, including unimodal (laboratory, SR-PET, or CT) and multimodal fusion approaches. Explainability was evaluated by feature importance analysis and gradient maps. Forty-two patients (36%) had short PFS (< 1 year), 74 patients long PFS (>1 year). Groups were similar in most characteristics, except for higher baseline chromogranin A (p = 0.003), elevated gamma-GT (p = 0.002), and fewer PRRT cycles (p < 0.001) in short-PFS patients. The Random Forest model trained only on laboratory biomarkers reached an AUROC of 0.59 +- 0.02. Unimodal three-dimensional convolutional neural networks using SR-PET or CT performed worse (AUROC 0.42 +- 0.03 and 0.54 +- 0.01, respectively). A multimodal fusion model laboratory values, SR-PET, and CT -augmented with a pretrained CT branch - achieved the best results (AUROC 0.72 +- 0.01, AUPRC 0.80 +- 0.01). Multimodal deep learning combining SR-PET, CT, and laboratory biomarkers outperformed unimodal approaches for PFS prediction after PRRT. Upon external validation, such models may support risk-adapted follow-up strategies.
Authors: Davide Marincione, Donato Crisostomi, Roberto Dessi, Emanuele Rodol\`a, Emanuele Rossi
Abstract: Foundation models capable of generalizing across species and tasks represent a promising new frontier in bioacoustics, with NatureLM being one of the most prominent examples. While its domain-specific fine-tuning yields strong performance on bioacoustic benchmarks, we observe that it also introduces trade-offs in instruction-following flexibility. For instance, NatureLM achieves high accuracy when prompted for either the common or scientific name individually, but its accuracy drops significantly when both are requested in a single prompt. We address this by applying a simple model merging strategy that interpolates NatureLM with its base language model, recovering instruction-following capabilities with minimal loss of domain expertise. Finally, we show that the merged model exhibits markedly stronger zero-shot generalization, achieving over a 200% relative improvement and setting a new state-of-the-art in closed-set zero-shot classification of unseen species.
Authors: Mathias Lundteigen Mohus, Jingyue Li, Zhirong Yang
Abstract: The widespread adoption of generative models such as Stable Diffusion and ChatGPT has made them increasingly attractive targets for malicious exploitation, particularly through data poisoning. Existing poisoning attacks compromising synthesised data typically either cause broad degradation of generated data or require control over the training process, limiting their applicability in real-world scenarios. In this paper, we introduce a novel data poisoning technique called associative poisoning, which compromises fine-grained features of the generated data without requiring control of the training process. This attack perturbs only the training data to manipulate statistical associations between specific feature pairs in the generated outputs. We provide a formal mathematical formulation of the attack and prove its theoretical feasibility and stealthiness. Empirical evaluations using two state-of-the-art generative models demonstrate that associative poisoning effectively induces or suppresses feature associations while preserving the marginal distributions of the targeted features and maintaining high-quality outputs, thereby evading visual detection. These results suggest that generative systems used in image synthesis, synthetic dataset generation, and natural language processing are susceptible to subtle, stealthy manipulations that compromise their statistical integrity. To address this risk, we examine the limitations of existing defensive strategies and propose a novel countermeasure strategy.
Authors: Ragini Gupta, Naman Raina, Bo Chen, Li Chen, Claudiu Danilov, Josh Eckhardt, Keyshla Bernard, Klara Nahrstedt
Abstract: Modern IoT deployments for environmental sensing produce high volume spatiotemporal data to support downstream tasks such as forecasting, typically powered by machine learning models. While existing filtering and strategic deployment techniques optimize collected data volume at the edge, they overlook how variations in sampling frequencies and spatial coverage affect downstream model performance. In many forecasting models, incorporating data from additional sensors denoise predictions by providing broader spatial contexts. This interplay between sampling frequency, spatial coverage and different forecasting model architectures remain underexplored. This work presents a systematic study of forecasting models - classical models (VAR), neural networks (GRU, Transformer), spatio-temporal graph neural networks (STGNNs), and time series foundation models (TSFMs: Chronos Moirai, TimesFM) under varying spatial sensor nodes density and sampling intervals using real-world temperature data in a wireless sensor network. Our results show that STGNNs are effective when sensor deployments are sparse and sampling rate is moderate, leveraging spatial correlations via encoded graph structure to compensate for limited coverage. In contrast, TSFMs perform competitively at high frequencies but degrade when spatial coverage from neighboring sensors is reduced. Crucially, the multivariate TSFM Moirai outperforms all models by natively learning cross-sensor dependencies. These findings offer actionable insights for building efficient forecasting pipelines in spatio-temporal systems. All code for model configurations, training, dataset, and logs are open-sourced for reproducibility: https://github.com/UIUC-MONET-Projects/Benchmarking-Spatiotemporal-Forecast-Models
URLs: https://github.com/UIUC-MONET-Projects/Benchmarking-Spatiotemporal-Forecast-Models
Authors: Kamil Ciosek, Nicol\`o Felicioni, Juan Elenter Litwin
Abstract: We propose a new way of training neural networks, with the goal of reducing training cost. Our method uses approximate predicted gradients instead of the full gradients that require an expensive backward pass. We derive a control-variate-based technique that ensures our updates are unbiased estimates of the true gradient. Moreover, we propose a novel way to derive a predictor for the gradient inspired by the theory of the Neural Tangent Kernel. We empirically show the efficacy of the technique on a vision transformer classification task.
Authors: David Bertram, Anja Ophey, Sinah R\"ottgen, Konstantin Kuffer, Gereon R. Fink, Elke Kalbe, Clint Hansen, Walter Maetzler, Maximilian Kapsecker, Lara M. Reimer, Stephan Jonas, Andreas T. Damgaard, Natasha B. Bertelsen, Casper Skjaerbaek, Per Borghammer, Karolien Groenewald, Pietro-Luca Ratti, Michele T. Hu, No \'emie Moreau, Michael Sommerauer, Katarzyna Bozek
Abstract: Isolated rapid eye movement sleep behavior disorder (iRBD) is a major prodromal marker of $\alpha$-synucleinopathies, often preceding the clinical onset of Parkinson's disease, dementia with Lewy bodies, or multiple system atrophy. While wrist-worn actimeters hold significant potential for detecting RBD in large-scale screening efforts by capturing abnormal nocturnal movements, they become inoperable without a reliable and efficient analysis pipeline. This study presents ActiTect, a fully automated, open-source machine learning tool to identify RBD from actigraphy recordings. To ensure generalizability across heterogeneous acquisition settings, our pipeline includes robust preprocessing and automated sleep-wake detection to harmonize multi-device data and extract physiologically interpretable motion features characterizing activity patterns. Model development was conducted on a cohort of 78 individuals, yielding strong discrimination under nested cross-validation (AUROC = 0.95). Generalization was confirmed on a blinded local test set (n = 31, AUROC = 0.86) and on two independent external cohorts (n = 113, AUROC = 0.84; n = 57, AUROC = 0.94). To assess real-world robustness, leave-one-dataset-out cross-validation across the internal and external cohorts demonstrated consistent performance (AUROC range = 0.84-0.89). A complementary stability analysis showed that key predictive features remained reproducible across datasets, supporting the final pooled multi-center model as a robust pre-trained resource for broader deployment. By being open-source and easy to use, our tool promotes widespread adoption and facilitates independent validation and collaborative improvements, thereby advancing the field toward a unified and generalizable RBD detection model using wearable devices.
Authors: Rui Wu, Lizheng Wang, Yongjun Li
Abstract: Judea Pearl's vision of Structural Causal Models (SCMs) as engines for counterfactual reasoning hinges on faithful abduction: the precise inference of latent exogenous noise. For decades, operationalizing this step for complex, non-linear mechanisms has remained a significant computational challenge. The advent of diffusion models, powerful universal function approximators, offers a promising solution. However, we argue that their standard design, optimized for perceptual generation over logical inference, introduces a fundamental flaw for this classical problem: an inherent information loss we term the Structural Reconstruction Error (SRE). To address this challenge, we formalize the principle of Causal Information Conservation (CIC) as the necessary condition for faithful abduction. We then introduce BELM-MDCM, the first diffusion-based framework engineered to be causally sound by eliminating SRE by construction through an analytically invertible mechanism. To operationalize this framework, a Targeted Modeling strategy provides structural regularization, while a Hybrid Training Objective instills a strong causal inductive bias. Rigorous experiments demonstrate that our Zero-SRE framework not only achieves state-of-the-art accuracy but, more importantly, enables the high-fidelity, individual-level counterfactuals required for deep causal inquiries. Our work provides a foundational blueprint that reconciles the power of modern generative models with the rigor of classical causal theory, establishing a new and more rigorous standard for this emerging field.
Authors: Taihelong Zeng, Yun Lin, Yuhe Shi, Yan Li, Zhiqing Wei, Xuanru Ji
Abstract: The emergence of truck-drone collaborative systems in last-mile logistics has positioned the Traveling Salesman Problem with Drones (TSP-D) as a pivotal extension of classical routing optimization, where synchronized vehicle coordination promises substantial operational efficiency and reduced environmental impact, yet introduces NP-hard combinatorial complexity beyond the reach of conventional optimization paradigms. Deep reinforcement learning offers a theoretically grounded framework to address TSP-D's inherent challenges through self-supervised policy learning and adaptive decision-making. This study proposes a hierarchical Actor-Critic deep reinforcement learning framework for solving the TSP-D problem. The architecture consists of two primary components: a Transformer-inspired encoder and an efficient Minimal Gated Unit decoder. The encoder incorporates a novel, optimized k-nearest neighbors sparse attention mechanism specifically for focusing on relevant spatial relationships, further enhanced by the integration of global node features. The Minimal Gated Unit decoder processes these encoded representations to efficiently generate solution sequences. The entire framework operates within an asynchronous advantage actor-critic paradigm. Experimental results show that, on benchmark TSP-D instances of various scales (N=10 to 100), the proposed model can obtain competitive or even superior solutions in shorter average computation times compared to high-performance heuristic algorithms and existing reinforcement learning methods. Moreover, compared to advanced reinforcement learning algorithm benchmarks, the proposed framework significantly reduces the total training time required while achieving superior final performance, highlighting its notable advantage in training efficiency.
Authors: Gabriel Serr\~ao Seabra (Faculty of Civil Engineering and Geosciences, TU Delft, Delft, Netherlands), Nikolaj T. M\"ucke (Faculty of Civil Engineering and Geosciences, TU Delft, Delft, Netherlands), Vinicius Luiz Santos Silva (Petroleo Brasileiro S.A), Alexandre A. Emerick (Petroleo Brasileiro S.A), Denis Voskov (Faculty of Civil Engineering and Geosciences, TU Delft, Delft, Netherlands), Femke Vossepoel (Faculty of Civil Engineering and Geosciences, TU Delft, Delft, Netherlands)
Abstract: Accurate characterization of subsurface heterogeneity is important for the safe and effective implementation of geological carbon storage (GCS) projects. This paper explores how machine learning methods can enhance data assimilation for GCS with a framework that integrates score-based diffusion models with machine learning-enhanced localization in channelized reservoirs during CO$_2$ injection. We employ a machine learning-enhanced localization framework that uses large ensembles ($N_s = 5000$) with permeabilities generated by the diffusion model and states computed by simple ML algorithms to improve covariance estimation for the Ensemble Smoother with Multiple Data Assimilation (ESMDA). We apply ML algorithms to a prior ensemble of channelized permeability fields, generated with the geostatistical model FLUVSIM. Our approach is applied on a CO$_2$ injection scenario simulated using the Delft Advanced Research Terra Simulator (DARTS). Our ML-based localization maintains significantly more ensemble variance than when localization is not applied, while achieving comparable data-matching quality. This framework has practical implications for GCS projects, helping improve the reliability of uncertainty quantification for risk assessment.
Authors: Marius Fracarolli, Michael Staniek, Stefan Riezler
Abstract: Balancing strong privacy guarantees with high predictive performance is critical for time series forecasting (TSF) tasks involving Electronic Health Records (EHR). In this study, we explore how data augmentation can mitigate Membership Inference Attacks (MIA) on TSF models. We show that retraining with synthetic data can substantially reduce the effectiveness of loss-based MIAs by reducing the attacker's true-positive to false-positive ratio. The key challenge is generating synthetic samples that closely resemble the original training data to confuse the attacker, while also introducing enough novelty to enhance the model's ability to generalize to unseen data. We examine multiple augmentation strategies - Zeroth-Order Optimization (ZOO), a variant of ZOO constrained by Principal Component Analysis (ZOO-PCA), and MixUp - to strengthen model resilience without sacrificing accuracy. Our experimental results show that ZOO-PCA yields the best reductions in TPR/FPR ratio for MIA attacks without sacrificing performance on test data.
Authors: Jatin Prakash, Aahlad Puli, Rajesh Ranganath
Abstract: The quadratic cost of attention in transformers motivated the development of efficient approaches: namely sparse and sliding window attention, convolutions and linear attention. Although these approaches result in impressive reductions in compute and memory, they often trade-off with quality, specifically in-context recall performance. Moreover, apriori fixing this quality-compute tradeoff means being suboptimal from the get-go: some downstream applications require more memory for in-context recall, while others require lower latency and memory. Further, these approaches rely on heuristic choices that artificially restrict attention, or require handcrafted and complex recurrent state update rules, or they must be carefully composed with attention at specific layers to form a hybrid architecture that complicates the design process, especially at scale. To address above issues, we propose Compress & Attend Transformer (CAT), a conceptually simple architecture employing two simple ingredients only: dense attention and compression. CAT decodes chunks of tokens by attending to compressed chunks of the sequence so far. Compression results in decoding from a reduced sequence length that yields compute and memory savings, while choosing a particular chunk size trades-off quality for efficiency. Moreover, CAT can be trained with multiple chunk sizes at once, unlocking control of quality-compute trade-offs directly at test-time without any retraining, all in a single adaptive architecture. In exhaustive evaluations on common language modeling tasks, in-context recall, and long-context understanding, a single adaptive CAT model outperforms existing efficient baselines, including hybrid architectures, across different compute-memory budgets. Further, a single CAT matches dense transformer in language modeling across model scales while being 1.4-3x faster and requiring 2-9x lower total memory usage.
Authors: Janet Jenq, Hongda Shen
Abstract: Multimodal product retrieval systems in e-commerce platforms rely on effectively combining visual and textual signals to improve search relevance and user experience. However, vision-language models such as CLIP are vulnerable to typographic attacks, where misleading or irrelevant text embedded in images skews model predictions. In this work, we propose a novel method that reverses the logic of typographic attacks by rendering relevant textual content (e.g., titles, descriptions) directly onto product images to perform vision-text compression, thereby strengthening image-text alignment and boosting multimodal product retrieval performance. We evaluate our method on three vertical-specific e-commerce datasets (sneakers, handbags, and trading cards) using six state-of-the-art vision foundation models. Our experiments demonstrate consistent improvements in unimodal and multimodal retrieval accuracy across categories and model families. Our findings suggest that visually rendering product metadata is a simple yet effective enhancement for zero-shot multimodal retrieval in e-commerce applications.
Authors: Jan-Hendrik Ewering, Robin E. Herrmann, Niklas Wahlstr\"om, Thomas B. Sch\"on, Thomas Seel
Abstract: Embedding non-restrictive prior knowledge, such as energy conservation laws, in learning-based approaches is a key motive to construct physically consistent models from limited data, relevant for, e.g., model-based control. Recent work incorporates Hamiltonian dynamics into Gaussian Process (GP) regression to obtain uncertainty-quantifying models that adhere to the underlying physical principles. However, these works rely on velocity or momentum data, which is rarely available in practice. In this paper, we consider dynamics learning with non-conservative Hamiltonian GPs, and address the more realistic problem setting of learning from input-output data. We provide a fully Bayesian scheme for estimating probability densities of unknown hidden states, of GP hyperparameters, as well as of structural hyperparameters, such as damping coefficients. Considering the computational complexity of GPs, we take advantage of a reduced-rank GP approximation and leverage its properties for computationally efficient prediction and training. The proposed method is evaluated in a nonlinear simulation case study and compared to a state-of-the-art approach that relies on momentum measurements.
Authors: Tzu-Yuan Huang, Armin Lederer, Dai-Jie Wu, Xiaobing Dai, Sihua Zhang, Stefan Sosnowski, Shao-Hua Sun, Sandra Hirche
Abstract: Flow matching (FM) has shown promising results in data-driven planning. However, it inherently lacks formal guarantees for ensuring state and action constraints, whose satisfaction is a fundamental and crucial requirement for the safety and admissibility of planned trajectories on various systems. Moreover, existing FM planners do not ensure the dynamical consistency, which potentially renders trajectories inexecutable. We address these shortcomings by proposing SAD-Flower, a novel framework for generating Safe, Admissible, and Dynamically consistent trajectories. Our approach relies on an augmentation of the flow with a virtual control input. Thereby, principled guidance can be derived using techniques from nonlinear control theory, providing formal guarantees for state constraints, action constraints, and dynamic consistency. Crucially, SAD-Flower operates without retraining, enabling test-time satisfaction of unseen constraints. Through extensive experiments across several tasks, we demonstrate that SAD-Flower outperforms various generative-model-based baselines in ensuring constraint satisfaction.
Authors: Mikhail Tsukerman, Konstantin Grotov, Pavel Ginzburg
Abstract: We present a conditional diffusion model for electromagnetic inverse design that generates structured media geometries directly from target differential scattering cross-section profiles, bypassing expensive iterative optimization. Our 1D U-Net architecture with Feature-wise Linear Modulation learns to map desired angular scattering patterns to 2x2 dielectric sphere structure, naturally handling the non-uniqueness of inverse problems by sampling diverse valid designs. Trained on 11,000 simulated metasurfaces, the model achieves median MPE below 19% on unseen targets (best: 1.39%), outperforming CMA-ES evolutionary optimization while reducing design time from hours to seconds. These results demonstrate that employing diffusion models is promising for advancing electromagnetic inverse design research, potentially enabling rapid exploration of complex metasurface architectures and accelerating the development of next-generation photonic and wireless communication systems. The code is publicly available at https://github.com/mikzuker/inverse_design_metasurface_generation.
URLs: https://github.com/mikzuker/inverse_design_metasurface_generation.
Authors: Yiting He, Zhishuai Liu, Weixin Wang, Pan Xu
Abstract: Off-dynamics reinforcement learning (RL), where training and deployment transition dynamics are different, can be formulated as learning in a robust Markov decision process (RMDP) where uncertainties in transition dynamics are imposed. Existing literature mostly assumes access to generative models allowing arbitrary state-action queries or pre-collected datasets with a good state coverage of the deployment environment, bypassing the challenge of exploration. In this work, we study a more realistic and challenging setting where the agent is limited to online interaction with the training environment. To capture the intrinsic difficulty of exploration in online RMDPs, we introduce the supremal visitation ratio, a novel quantity that measures the mismatch between the training dynamics and the deployment dynamics. We show that if this ratio is unbounded, online learning becomes exponentially hard. We propose the first computationally efficient algorithm that achieves sublinear regret in online RMDPs with $f$-divergence based transition uncertainties. We also establish matching regret lower bounds, demonstrating that our algorithm achieves optimal dependence on both the supremal visitation ratio and the number of interaction episodes. Finally, we validate our theoretical results through comprehensive numerical experiments.
Authors: Emad Efatinasab, Nahal Azadi, Davide Dalle Pezze, Gian Antonio Susto, Chuadhry Mujeeb Ahmed, Mirco Rampazzo
Abstract: As smart grids evolve to meet growing energy demands and modern operational challenges, the ability to accurately predict faults becomes increasingly critical. However, existing AI-based fault prediction models struggle to ensure reliability in evolving environments where they are required to adapt to new fault types and operational zones. In this paper, we propose a continual learning (CL) framework in the smart grid context to evolve the model together with the environment. We design four realistic evaluation scenarios grounded in class-incremental and domain-incremental learning to emulate evolving grid conditions. We further introduce Prototype-based Dark Experience Replay (ProDER), a unified replay-based approach that integrates prototype-based feature regularization, logit distillation, and a prototype-guided replay memory. ProDER achieves the best performance among tested CL techniques, with only a 0.045 accuracy drop for fault type prediction and 0.015 for fault zone prediction. These results demonstrate the practicality of CL for scalable, real-world fault prediction in smart grids.
Authors: Frauke Andersen, William Rudman, Ruochen Zhang, Carsten Eickhoff
Abstract: Circuit discovery is a key step in many mechanistic interpretability pipelines. Current methods, such as Path Patching, are computationally expensive and have limited in-depth circuit analysis for smaller models. In this study, we propose Accelerated Path Patching (APP), a hybrid approach leveraging our novel contrastive attention head pruning method to drastically reduce the search space of circuit discovery methods. Our Contrastive-FLAP pruning algorithm uses techniques from causal mediation analysis to assign higher pruning scores to task-specific attention heads, leading to higher performing sparse models compared to traditional pruning techniques. Although Contrastive-FLAP is successful at preserving task-specific heads that existing pruning algorithms remove at low sparsity ratios, the circuits found by Contrastive-FLAP alone are too large to satisfy the minimality constraint required in circuit analysis. APP first applies Contrastive-FLAP to reduce the search space on required for circuit discovery algorithms by, on average, 56\%. Next, APP, applies traditional Path Patching on the remaining attention heads, leading to a speed up of 59.63\%-93.27\% compared to Path Patching applied to the dense model. Despite the substantial computational saving that APP provides, circuits obtained from APP exhibit substantial overlap and similar performance to previously established Path Patching circuits
Authors: Kasra Fallah, Leonardo F. Toso, James Anderson
Abstract: We study adversarially robust multitask adaptive linear quadratic control; a setting where multiple systems collaboratively learn control policies under model uncertainty and adversarial corruption. We propose a clustered multitask approach that integrates clustering and system identification with resilient aggregation to mitigate corrupted model updates. Our analysis characterizes how clustering accuracy, intra-cluster heterogeneity, and adversarial behavior affect the expected regret of certainty-equivalent (CE) control across LQR tasks. We establish non-asymptotic bounds demonstrating that the regret decreases inversely with the number of honest systems per cluster and that this reduction is preserved under a bounded fraction of adversarial systems within each cluster.
Authors: Naveen Raj Manoharan, Hassan Iqbal, Krishna Kumar
Abstract: Graph network-based simulators (GNS) have demonstrated strong potential for learning particle-based physics (such as fluids, deformable solids, and granular flows) while generalizing to unseen geometries due to their inherent inductive biases. However, existing models are typically trained for a single material type and fail to generalize across distinct constitutive behaviors, limiting their applicability in real-world engineering settings. Using granular flows as a running example, we propose a parameter-efficient conditioning mechanism that makes the GNS model adaptive to material parameters. We identify that sensitivity to material properties is concentrated in the early message-passing (MP) layers, a finding we link to the local nature of constitutive models (e.g., Mohr-Coulomb) and their effects on information propagation. We empirically validate this by showing that fine-tuning only the first few (1-5) of 10 MP layers of a pretrained model achieves comparable test performance as compared to fine-tuning the entire network. Building on this insight, we propose a parameter-efficient Feature-wise Linear Modulation (FiLM) conditioning mechanism designed to specifically target these early layers. This approach produces accurate long-term rollouts on unseen, interpolated, or moderately extrapolated values (e.g., up to 2.5 degrees for friction angle and 0.25 kPa for cohesion) when trained exclusively on as few as 12 short simulation trajectories from new materials, representing a 5-fold data reduction compared to a baseline multi-task learning method. Finally, we validate the model's utility by applying it to an inverse problem, successfully identifying unknown cohesion parameters from trajectory data. This approach enables the use of GNS in inverse design and closed-loop control tasks where material properties are treated as design variables.
Authors: Sarkar Snigdha Sarathi Das, Palash Goyal, Mihir Parmar, Yiwen Song, Long T. Le, Lesly Miculicich, Jinsung Yoon, Rui Zhang, Hamid Palangi, Tomas Pfister
Abstract: Pre-trained Time Series Foundational Models (TSFMs) represent a significant advance, capable of forecasting diverse time series with complex characteristics, including varied seasonalities, trends, and long-range dependencies. Despite their primary goal of universal time series forecasting, their efficacy is far from uniform; divergent training protocols and data sources cause individual TSFMs to exhibit highly variable performance across different forecasting tasks, domains, and horizons. Leveraging this complementary expertise by arbitrating existing TSFM outputs presents a compelling strategy, yet this remains a largely unexplored area of research. In this paper, we conduct a thorough examination of how different TSFMs exhibit specialized performance profiles across various forecasting settings, and how we can effectively leverage this behavior in arbitration between different time series models. We specifically analyze how factors such as model selection and forecast horizon distribution can influence the efficacy of arbitration strategies. Based on this analysis, we propose Synapse, a novel arbitration framework for TSFMs. Synapse is designed to dynamically leverage a pool of TSFMs, assign and adjust predictive weights based on their relative, context-dependent performance, and construct a robust forecast distribution by adaptively sampling from the output quantiles of constituent models. Experimental results demonstrate that Synapse consistently outperforms other popular ensembling techniques as well as individual TSFMs, demonstrating Synapse's efficacy in time series forecasting.
Authors: Xiaodong Wang, Jing Huang, Kevin J Liang
Abstract: Recent studies have demonstrated the effectiveness of clustering-based approaches for self-supervised and unsupervised learning. However, the application of clustering is often heuristic, and the optimal methodology remains unclear. In this work, we establish connections between these unsupervised clustering methods and classical mixture models from statistics. Through this framework, we demonstrate significant enhancements to these clustering methods, leading to the development of a novel model named SiamMM. Our method attains state-of-the-art performance across various self-supervised learning benchmarks. Inspection of the learned clusters reveals a strong resemblance to unseen ground truth labels, uncovering potential instances of mislabeling.
Authors: Ant\^onio Cat\~ao, Melvin Poveda, Leonardo Voltarelli, Paulo Orenstein
Abstract: Accurate short-term precipitation forecasts predominantly rely on dense weather-radar networks, limiting operational value in places most exposed to climate extremes. We present TUPANN (Transferable and Universal Physics-Aligned Nowcasting Network), a satellite-only model trained on GOES-16 RRQPE. Unlike most deep learning models for nowcasting, TUPANN decomposes the forecast into physically meaningful components: a variational encoder-decoder infers motion and intensity fields from recent imagery under optical-flow supervision, a lead-time-conditioned MaxViT evolves the latent state, and a differentiable advection operator reconstructs future frames. We evaluate TUPANN on both GOES-16 and IMERG data, in up to four distinct climates (Rio de Janeiro, Manaus, Miami, La Paz) at 10-180min lead times using the CSI and HSS metrics over 4-64 mm/h thresholds. Comparisons against optical-flow, deep learning and hybrid baselines show that TUPANN achieves the best or second-best skill in most settings, with pronounced gains at higher thresholds. Training on multiple cities further improves performance, while cross-city experiments show modest degradation and occasional gains for rare heavy-rain regimes. The model produces smooth, interpretable motion fields aligned with numerical optical flow and runs in near real time due to the low latency of GOES-16. These results indicate that physically aligned learning can provide nowcasts that are skillful, transferable and global.
Authors: Maojiang Su, Jerry Yao-Chieh Hu, Sophia Pi, Han Liu
Abstract: We derive a deterministic, non-asymptotic upper bound on the Kullback-Leibler (KL) divergence of the flow-matching distribution approximation. In particular, if the $L_2$ flow-matching loss is bounded by $\epsilon^2 > 0$, then the KL divergence between the true data distribution and the estimated distribution is bounded by $A_1 \epsilon + A_2 \epsilon^2$. Here, the constants $A_1$ and $A_2$ depend only on the regularities of the data and velocity fields. Consequently, this bound implies statistical convergence rates of Flow Matching Transformers under the Total Variation (TV) distance. We show that, flow matching achieves nearly minimax-optimal efficiency in estimating smooth distributions. Our results make the statistical efficiency of flow matching comparable to that of diffusion models under the TV distance. Numerical studies on synthetic and learned velocities corroborate our theory.
Authors: Kang Yang, Yuanlin Yang, Yuning Chen, Sikai Yang, Xinyu Zhang, Wan Du
Abstract: Precision agriculture demands continuous and accurate monitoring of soil moisture (M) and key macronutrients, including nitrogen (N), phosphorus (P), and potassium (K), to optimize yields and conserve resources. Wireless soil sensing has been explored to measure these four components; however, current solutions require recalibration (i.e., retraining the data processing model) to handle variations in soil texture, characterized by aluminosilicates (Al) and organic carbon (C), limiting their practicality. To address this, we introduce SoilX, a calibration-free soil sensing system that jointly measures six key components: {M, N, P, K, C, Al}. By explicitly modeling C and Al, SoilX eliminates texture- and carbon-dependent recalibration. SoilX incorporates Contrastive Cross-Component Learning (3CL), with two customized terms: the Orthogonality Regularizer and the Separation Loss, to effectively disentangle cross-component interference. Additionally, we design a novel tetrahedral antenna array with an antenna-switching mechanism, which can robustly measure soil dielectric permittivity independent of device placement. Extensive experiments demonstrate that SoilX reduces estimation errors by 23.8% to 31.5% over baselines and generalizes well to unseen fields.
Authors: Abigail Lin
Abstract: Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure information independently, failing to capture the intricate coupling between local structural geometry and global sequential patterns. We present DGTN (Diffused Graph-Transformer Network), a novel architecture that co-learns graph neural network (GNN) weights for structural priors and transformer attention through a diffusion mechanism. Our key innovation is a bidirectional diffusion process where: (1) GNN-derived structural embeddings guide transformer attention via learnable diffusion kernels, and (2) transformer representations refine GNN message passing through attention-modulated graph updates. We provide rigorous mathematical analysis showing this co-learning scheme achieves provably better approximation bounds than independent processing. On ProTherm and SKEMPI benchmarks, DGTN achieves state-of-the-art performance (Pearson Rho = 0.87, RMSE = 1.21 kcal/mol), with 6.2% improvement over best baselines. Ablation studies confirm the diffusion mechanism contributes 4.8 points to correlation. Our theoretical analysis proves the diffused attention converges to optimal structure-sequence coupling, with convergence rate O(1/sqrt(T) ) where T is diffusion steps. This work establishes a principled framework for integrating heterogeneous protein representations through learnable diffusion.
Authors: Yessin Moakher (X), Malik Tiomoko (CUHK-Shenzhen), Cosme Louart (CUHK-Shenzhen), Zhenyu Liao (HUST)
Abstract: We first study the generalization error of models that use a fixed feature representation (frozen intermediate layers) followed by a trainable readout layer. This setting encompasses a range of architectures, from deep random-feature models to echo-state networks (ESNs) with recurrent dynamics. Working in the high-dimensional regime, we apply Random Matrix Theory to derive a closed-form expression for the asymptotic generalization error. We then apply this analysis to recurrent representations and obtain concise formula that characterize their performance. Surprisingly, we show that a linear ESN is equivalent to ridge regression with an exponentially time-weighted (''memory'') input covariance, revealing a clear inductive bias toward recent inputs. Experiments match predictions: ESNs win in low-sample, short-memory regimes, while ridge prevails with more data or long-range dependencies. Our methodology provides a general framework for analyzing overparameterized models and offers insights into the behavior of deep learning networks.
Authors: Adrita Anika, Md Messal Monem Miah
Abstract: Reasoning over procedural sequences, where the order of steps directly impacts outcomes, is a critical capability for large language models (LLMs). In this work, we study the task of reconstructing globally ordered sequences from shuffled procedural steps, using a curated dataset of food recipes, a domain where correct sequencing is essential for task success. We evaluate several LLMs under zero-shot and few-shot settings and present a comprehensive evaluation framework that adapts established metrics from ranking and sequence alignment. These include Kendall's Tau, Normalized Longest Common Subsequence (NLCS), and Normalized Edit Distance (NED), which capture complementary aspects of ordering quality. Our analysis shows that model performance declines with increasing sequence length, reflecting the added complexity of longer procedures. We also find that greater step displacement in the input, corresponding to more severe shuffling, leads to further degradation. These findings highlight the limitations of current LLMs in procedural reasoning, especially with longer and more disordered inputs.
Authors: Yauhen Yakimenka, Hsuan-Yin Lin, Eirik Rosnes, J\"org Kliewer
Abstract: We consider the problem of communication-constrained collaborative personalized mean estimation under a privacy constraint in an environment of several agents continuously receiving data according to arbitrary unknown agent-specific distributions. A consensus-based algorithm is studied under the framework of differential privacy in order to protect each agent's data. We give a theoretical convergence analysis of the proposed consensus-based algorithm for any bounded unknown distributions on the agents' data, showing that collaboration provides faster convergence than a fully local approach where agents do not share data, under an oracle decision rule and under some restrictions on the privacy level and the agents' connectivity, which illustrates the benefit of private collaboration in an online setting under a communication restriction on the agents. The theoretical faster-than-local convergence guarantee is backed up by several numerical results.
Authors: Rishi Rajesh Shah, Chen Henry Wu, Shashwat Saxena, Ziqian Zhong, Alexander Robey, Aditi Raghunathan
Abstract: Recent advances in long-context language models (LMs) have enabled million-token inputs, expanding their capabilities across complex tasks like computer-use agents. Yet, the safety implications of these extended contexts remain unclear. To bridge this gap, we introduce NINJA (short for Needle-in-haystack jailbreak attack), a method that jailbreaks aligned LMs by appending benign, model-generated content to harmful user goals. Critical to our method is the observation that the position of harmful goals play an important role in safety. Experiments on standard safety benchmark, HarmBench, show that NINJA significantly increases attack success rates across state-of-the-art open and proprietary models, including LLaMA, Qwen, Mistral, and Gemini. Unlike prior jailbreaking methods, our approach is low-resource, transferable, and less detectable. Moreover, we show that NINJA is compute-optimal -- under a fixed compute budget, increasing context length can outperform increasing the number of trials in best-of-N jailbreak. These findings reveal that even benign long contexts -- when crafted with careful goal positioning -- introduce fundamental vulnerabilities in modern LMs.
Authors: Wenyuan Yang, Yichen Sun, Changzheng Chen, Zhixuan Chu, Jiaheng Zhang, Yiming Li, Dacheng Tao
Abstract: Large-scale vision-language models, especially CLIP, have demonstrated remarkable performance across diverse downstream tasks. Soft prompts, as carefully crafted modules that efficiently adapt vision-language models to specific tasks, necessitate effective copyright protection. In this paper, we investigate model copyright protection by auditing whether suspicious third-party models incorporate protected soft prompts. While this can be viewed as a special case of model ownership auditing, our analysis shows that existing techniques are ineffective due to prompt learning's unique characteristics. Non-intrusive auditing is inherently prone to false positives when independent models share similar data distributions with victim models. Intrusive approaches also fail: backdoor methods designed for CLIP cannot embed functional triggers, while extending traditional DNN backdoor techniques to prompt learning suffers from harmfulness and ambiguity challenges. We find that these failures in intrusive auditing stem from the same fundamental reason: watermarking operates within the same decision space as the primary task yet pursues opposing objectives. Motivated by these findings, we propose sequential watermarking for soft prompts (SWAP), which implants watermarks into a different and more complex space. SWAP encodes watermarks through a specific order of defender-specified out-of-distribution classes, inspired by the zero-shot prediction capability of CLIP. This watermark, which is embedded in a more complex space, keeps the original prediction label unchanged, making it less opposed to the primary task. We further design a hypothesis-test-guided verification protocol for SWAP and provide theoretical analyses of success conditions. Extensive experiments on 11 datasets demonstrate SWAP's effectiveness, harmlessness, and robustness against potential adaptive attacks.
Authors: Dmytro Vitel, Anshuman Chhabra
Abstract: Identifying how training samples influence/impact Large Language Model (LLM) decision-making is essential for effectively interpreting model decisions and auditing large-scale datasets. Current training sample influence estimation methods (also known as influence functions) undertake this goal by utilizing information flow through the model via its first-order and higher-order gradient terms. However, owing to the large model sizes of today consisting of billions of parameters, these influence computations are often restricted to some subset of model layers to ensure computational feasibility. Prior seminal work by Yeh et al. (2022) in assessing which layers are best suited for computing language data influence concluded that the first (embedding) layers are the most informative for this purpose, using a hypothesis based on influence scores canceling out (i.e., the cancellation effect). In this work, we propose theoretical and empirical evidence demonstrating how the cancellation effect is unreliable, and that middle attention layers are better estimators for influence. Furthermore, we address the broader challenge of aggregating influence scores across layers, and showcase how alternatives to standard averaging (such as ranking and vote-based methods) can lead to significantly improved performance. Finally, we propose better methods for evaluating influence score efficacy in LLMs without undertaking model retraining, and propose a new metric known as the Noise Detection Rate (NDR) that exhibits strong predictive capability compared to the cancellation effect. Through extensive experiments across LLMs of varying types and scales, we concretely determine that the first (layers) are not necessarily better than the last (layers) for LLM influence estimation, contrasting with prior knowledge in the field.
Authors: Ali Faraz, Akash, Shaharukh Khan, Raja Kolla, Akshat Patidar, Suranjan Goswami, Abhinav Ravi, Chandra Khatri, Shubham Agarwal
Abstract: Vision-language models (VLMs) have demonstrated impressive generalization across multimodal tasks, yet most evaluation benchmarks remain Western-centric, leaving open questions about their performance in culturally diverse and multilingual settings. To address this gap, we introduce IndicVisionBench, the first large-scale benchmark centered on the Indian subcontinent. Covering English and 10 Indian languages, our benchmark spans 3 multimodal tasks, including Optical Character Recognition (OCR), Multimodal Machine Translation (MMT), and Visual Question Answering (VQA), covering 6 kinds of question types. Our final benchmark consists of a total of ~5K images and 37K+ QA pairs across 13 culturally grounded topics. In addition, we release a paired parallel corpus of annotations across 10 Indic languages, creating a unique resource for analyzing cultural and linguistic biases in VLMs. We evaluate a broad spectrum of 8 models, from proprietary closed-source systems to open-weights medium and large-scale models. Our experiments reveal substantial performance gaps, underscoring the limitations of current VLMs in culturally diverse contexts. By centering cultural diversity and multilinguality, IndicVisionBench establishes a reproducible evaluation framework that paves the way for more inclusive multimodal research.
Authors: Zonglin Lyu, Ming Li, Xinxin Liu, Chen Chen
Abstract: To enhance controllability in text-to-image generation, ControlNet introduces image-based control signals, while ControlNet++ improves pixel-level cycle consistency between generated images and the input control signal. To avoid the prohibitive cost of back-propagating through the sampling process, ControlNet++ optimizes only low-noise timesteps (e.g., $t < 200$) using a single-step approximation, which not only ignores the contribution of high-noise timesteps but also introduces additional approximation errors. A straightforward alternative for optimizing controllability across all timesteps is Direct Preference Optimization (DPO), a fine-tuning method that increases model preference for more controllable images ($I^{w}$) over less controllable ones ($I^{l}$). However, due to uncertainty in generative models, it is difficult to ensure that win--lose image pairs differ only in controllability while keeping other factors, such as image quality, fixed. To address this, we propose performing preference learning over control conditions rather than generated images. Specifically, we construct winning and losing control signals, $\mathbf{c}^{w}$ and $\mathbf{c}^{l}$, and train the model to prefer $\mathbf{c}^{w}$. This method, which we term \textit{Condition Preference Optimization} (CPO), eliminates confounding factors and yields a low-variance training objective. Our approach theoretically exhibits lower contrastive loss variance than DPO and empirically achieves superior results. Moreover, CPO requires less computation and storage for dataset curation. Extensive experiments show that CPO significantly improves controllability over the state-of-the-art ControlNet++ across multiple control types: over $10\%$ error rate reduction in segmentation, $70$--$80\%$ in human pose, and consistent $2$--$5\%$ reductions in edge and depth maps.
Authors: Farshid Farhadi Khouzani, Abinash Kumar Shaw, Paul La Plante, Bryar Mustafa Shareef, Laxmi Gewali
Abstract: Upcoming measurements of the kinetic Sunyaev-Zel'dovich (kSZ) effect, which results from Cosmic Microwave Background (CMB) photons scattering off moving electrons, offer a powerful probe of the Epoch of Reionization (EoR). The kSZ signal contains key information about the timing, duration, and spatial structure of the EoR. A precise measurement of the CMB optical depth $\tau$, a key parameter that characterizes the universe's integrated electron density, would significantly constrain models of early structure formation. However, the weak kSZ signal is difficult to extract from CMB observations due to significant contamination from astrophysical foregrounds. We present a machine learning approach to extract $\tau$ from simulated kSZ maps. We train advanced machine learning models, including swin transformers, on high-resolution seminumeric simulations of the kSZ signal. To robustly quantify prediction uncertainties of $\tau$, we employ the Laplace Approximation (LA). This approach provides an efficient and principled Gaussian approximation to the posterior distribution over the model's weights, allowing for reliable error estimation. We investigate and compare two distinct application modes: a post-hoc LA applied to a pre-trained model, and an online LA where model weights and hyperparameters are optimized jointly by maximizing the marginal likelihood. This approach provides a framework for robustly constraining $\tau$ and its associated uncertainty, which can enhance the analysis of upcoming CMB surveys like the Simons Observatory and CMB-S4.
Authors: Gabriel Missael Barco, Ronan Legin, Connor Stone, Yashar Hezaveh, Laurence Perreault-Levasseur
Abstract: Score-based models can serve as expressive, data-driven priors for scientific inverse problems. In strong gravitational lensing, they enable posterior inference of a background galaxy from its distorted, multiply-imaged observation. Previous work, however, assumes that the lens mass distribution (and thus the forward operator) is known. We relax this assumption by jointly inferring the source and a parametric lens-mass profile, using a sampler based on GibbsDDRM but operating in continuous time. The resulting reconstructions yield residuals consistent with the observational noise, and the marginal posteriors of the lens parameters recover true values without systematic bias. To our knowledge, this is the first successful demonstration of joint source-and-lens inference with a score-based prior.
Authors: Matheus Farias, Wanghley Martins, H. T. Kung
Abstract: Manhattan Distance Mapping (MDM) is a post-training deep neural network (DNN) weight mapping technique for memristive bit-sliced compute-in-memory (CIM) crossbars that reduces parasitic resistance (PR) nonidealities. PR limits crossbar efficiency by mapping DNN matrices into small crossbar tiles, reducing CIM-based speedup. Each crossbar executes one tile, requiring digital synchronization before the next layer. At this granularity, designers either deploy many small crossbars in parallel or reuse a few sequentially-both increasing analog-to-digital conversions, latency, I/O pressure, and chip area. MDM alleviates PR effects by optimizing active-memristor placement. Exploiting bit-level structured sparsity, it feeds activations from the denser low-order side and reorders rows according to the Manhattan distance, relocating active cells toward regions less affected by PR and thus lowering the nonideality factor (NF). Applied to DNN models on ImageNet-1k, MDM reduces NF by up to 46% and improves accuracy under analog distortion by an average of 3.6% in ResNets. Overall, it provides a lightweight, spatially informed method for scaling CIM DNN accelerators.
Authors: Shuo Zhao, Jianxu Chen
Abstract: Generalist biomedical image segmentation models such as Cellpose are increasingly applied across diverse imaging modalities and cell types. However, two critical challenges remain underexplored: (1) the extent of training data redundancy and (2) the impact of cross domain transfer on model retention. In this study, we conduct a systematic empirical analysis of these challenges using Cellpose as a case study. First, to assess data redundancy, we propose a simple dataset quantization (DQ) strategy for constructing compact yet diverse training subsets. Experiments on the Cyto dataset show that image segmentation performance saturates with only 10% of the data, revealing substantial redundancy and potential for training with minimal annotations. Latent space analysis using MAE embeddings and t-SNE confirms that DQ selected patches capture greater feature diversity than random sampling. Second, to examine catastrophic forgetting, we perform cross domain finetuning experiments and observe significant degradation in source domain performance, particularly when adapting from generalist to specialist domains. We demonstrate that selective DQ based replay reintroducing just 5-10% of the source data effectively restores source performance, while full replay can hinder target adaptation. Additionally, we find that training domain sequencing improves generalization and reduces forgetting in multi stage transfer. Our findings highlight the importance of data centric design in biomedical image segmentation and suggest that efficient training requires not only compact subsets but also retention aware learning strategies and informed domain ordering. The code is available at https://github.com/MMV-Lab/biomedseg-efficiency.
Authors: Shuo Zhao, Yu Zhou, Jianxu Chen
Abstract: Biomedical image segmentation is critical for precise structure delineation and downstream analysis. Traditional methods often struggle with noisy data, while deep learning models such as U-Net have set new benchmarks in segmentation performance. nnU-Net further automates model configuration, making it adaptable across datasets without extensive tuning. However, it requires a substantial amount of annotated data for cross-validation, posing a challenge when only raw images but no labels are available. Large foundation models offer zero-shot generalizability, but may underperform on specific datasets with unique characteristics, limiting their direct use for analysis. This work addresses these bottlenecks by proposing a data-centric AI workflow that leverages active learning and pseudo-labeling to combine the strengths of traditional neural networks and large foundation models while minimizing human intervention. The pipeline starts by generating pseudo-labels from a foundation model, which are then used for nnU-Net's self-configuration. Subsequently, a representative core-set is selected for minimal manual annotation, enabling effective fine-tuning of the nnU-Net model. This approach significantly reduces the need for manual annotations while maintaining competitive performance, providing an accessible solution for biomedical researchers to apply state-of-the-art AI techniques in their segmentation tasks. The code is available at https://github.com/MMV-Lab/AL_BioMed_img_seg.
Authors: Zixuan Huang, Huaidian Hou, Dmitry Berenson
Abstract: Given a dataset of expert trajectories, standard imitation learning approaches typically learn a direct mapping from observations (e.g., RGB images) to actions. However, such methods often overlook the rich interplay between different modalities, i.e., sensory inputs, actions, and rewards, which is crucial for modeling robot behavior and understanding task outcomes. In this work, we propose Multimodal Diffusion Forcing, a unified framework for learning from multimodal robot trajectories that extends beyond action generation. Rather than modeling a fixed distribution, MDF applies random partial masking and trains a diffusion model to reconstruct the trajectory. This training objective encourages the model to learn temporal and cross-modal dependencies, such as predicting the effects of actions on force signals or inferring states from partial observations. We evaluate MDF on contact-rich, forceful manipulation tasks in simulated and real-world environments. Our results show that MDF not only delivers versatile functionalities, but also achieves strong performance, and robustness under noisy observations. More visualizations can be found on our website https://unified-df.github.io
Authors: Preetum Nakkiran, Arwen Bradley, Adam Goli\'nski, Eugene Ndiaye, Michael Kirchhof, Sinead Williamson
Abstract: Large Language Models (LLMs) often lack meaningful confidence estimates for their outputs. While base LLMs are known to exhibit next-token calibration, it remains unclear whether they can assess confidence in the actual meaning of their responses beyond the token level. We find that, when using a certain sampling-based notion of semantic calibration, base LLMs are remarkably well-calibrated: they can meaningfully assess confidence in open-domain question-answering tasks, despite not being explicitly trained to do so. Our main theoretical contribution establishes a mechanism for why semantic calibration emerges as a byproduct of next-token prediction, leveraging a recent connection between calibration and local loss optimality. The theory relies on a general definition of "B-calibration," which is a notion of calibration parameterized by a choice of equivalence classes (semantic or otherwise). This theoretical mechanism leads to a testable prediction: base LLMs will be semantically calibrated when they can easily predict their own distribution over semantic answer classes before generating a response. We state three implications of this prediction, which we validate through experiments: (1) Base LLMs are semantically calibrated across question-answering tasks, (2) RL instruction-tuning systematically breaks this calibration, and (3) chain-of-thought reasoning breaks calibration. To our knowledge, our work provides the first principled explanation of when and why semantic calibration emerges in LLMs.
Authors: Jordan Eckert, Elvan Ceyhan, Henry Schenck
Abstract: Recently, there has been an explosion in statistical learning literature to represent data using topological principles to capture structure and relationships. We propose a topological data analysis (TDA)-based framework, named Topological Prototype Selector (TPS), for selecting representative subsets (prototypes) from large datasets. We demonstrate the effectiveness of TPS on simulated data under different data intrinsic characteristics, and compare TPS against other currently used prototype selection methods in real data settings. In all simulated and real data settings, TPS significantly preserves or improves classification performance while substantially reducing data size. These contributions advance both algorithmic and geometric aspects of prototype learning and offer practical tools for parallelized, interpretable, and efficient classification.
Authors: Matthew Bozoukov, Matthew Nguyen, Shubkarman Singh, Bart Bussmann, Patrick Leask
Abstract: Recent studies have revealed that LLMs can exhibit behavioral self-awareness: the ability to accurately describe or predict their own learned behaviors without explicit supervision. This capability raises safety concerns as it may, for example, allow models to better conceal their true abilities during evaluation. We attempt to characterize the minimal conditions under which such self-awareness emerges, and the mechanistic processes through which it manifests. Through controlled finetuning experiments on instruction-tuned LLMs with low-rank adapters (LoRA), we find: (1) that self-awareness can be reliably induced using a single rank-1 LoRA adapter; (2) that the learned self-aware behavior can be largely captured by a single steering vector in activation space, recovering nearly all of the fine-tune's behavioral effect; and (3) that self-awareness is non-universal and domain-localized, with independent representations across tasks. Together, these findings suggest that behavioral self-awareness emerges as a domain-specific, linear feature that can be easily induced and modulated.
Authors: Jian Wang, Yixing Yong, Haixia Bi, Lijun He, Fan Li
Abstract: While both shape and texture are fundamental to visual recognition, research on deep neural networks (DNNs) has predominantly focused on the latter, leaving their geometric understanding poorly probed. Here, we show: first, that optimized shapes can act as potent semantic carriers, generating high-confidence classifications from inputs defined purely by their geometry; second, that they are high-fidelity interpretability tools that precisely isolate a model's salient regions; and third, that they constitute a new, generalizable adversarial paradigm capable of deceiving downstream visual tasks. This is achieved through an end-to-end differentiable framework that unifies a powerful Fourier series to parameterize arbitrary shapes, a winding number-based mapping to translate them into the pixel grid required by DNNs, and signal energy constraints that enhance optimization efficiency while ensuring physically plausible shapes. Our work provides a versatile framework for probing the geometric world of DNNs and opens new frontiers for challenging and understanding machine perception.
Authors: Assma Habadi, Milos Zefran, Lijuan Yin, Woojin Song, Maria Caceres, Elise Hu, Naoko Muramatsu
Abstract: Background and Objectives: This paper focuses on using AI to assess the cognitive function of older adults with mild cognitive impairment or mild dementia using physiological data provided by a wearable device. Cognitive screening tools are disruptive, time-consuming, and only capture brief snapshots of activity. Wearable sensors offer an attractive alternative by continuously monitoring physiological signals. This study investigated whether physiological data can accurately predict scores on established cognitive tests. Research Design and Methods: We recorded physiological signals from 23 older adults completing three NIH Toolbox Cognitive Battery tests, which assess working memory, processing speed, and attention. The Empatica EmbracePlus, a wearable device, measured blood volume pulse, skin conductance, temperature, and movement. Statistical features were extracted using wavelet-based and segmentation methods. We then applied supervised learning and validated predictions via cross-validation, hold-out testing, and bootstrapping. Results: Our models showed strong performance with Spearman's \rho of 0.73-0.82 and mean absolute errors of 0.14-0.16, significantly outperforming a naive mean predictor. Sensor roles varied: heart-related signals combined with movement and temperature best predicted working memory, movement paired with skin conductance was most informative for processing speed, and heart in tandem with skin conductance worked best for attention. Discussion and Implications: These findings suggest that wearable sensors paired with AI tools such as supervised learning and feature engineering can noninvasively track specific cognitive functions in older adults, enabling continuous monitoring. Our study demonstrates how AI can be leveraged when the data sample is small. This approach may support remote assessments and facilitate clinical interventions.
Authors: Prasoon Varshney, Makesh Narsimhan Sreedhar, Liwei Jiang, Traian Rebedea, Christopher Parisien
Abstract: Large language models (LLMs) are typically aligned to a universal set of safety and usage principles intended for broad public acceptability. Yet, real-world applications of LLMs often take place within organizational ecosystems shaped by distinctive corporate policies, regulatory requirements, use cases, brand guidelines, and ethical commitments. This reality highlights the need for rigorous and comprehensive evaluation of LLMs with pluralistic alignment goals, an alignment paradigm that emphasizes adaptability to diverse user values and needs. In this work, we present PLURALISTIC BEHAVIOR SUITE (PBSUITE), a dynamic evaluation suite designed to systematically assess LLMs' capacity to adhere to pluralistic alignment specifications in multi-turn, interactive conversations. PBSUITE consists of (1) a diverse dataset of 300 realistic LLM behavioral policies, grounded in 30 industries; and (2) a dynamic evaluation framework for stress-testing model compliance with custom behavioral specifications under adversarial conditions. Using PBSUITE, We find that leading open- and closed-source LLMs maintain robust adherence to behavioral policies in single-turn settings (less than 4% failure rates), but their compliance weakens substantially in multi-turn adversarial interactions (up to 84% failure rates). These findings highlight that existing model alignment and safety moderation methods fall short in coherently enforcing pluralistic behavioral policies in real-world LLM interactions. Our work contributes both the dataset and analytical framework to support future research toward robust and context-aware pluralistic alignment techniques.
Authors: Masahiro Tanaka
Abstract: In this study, a scalable online kernel learning framework is proposed for estimating bidirectional causal effects in systems characterized by mutual dependence and heteroskedasticity. Traditional causal inference often focuses on unidirectional effects, overlooking the common bidirectional relationships in real-world phenomena. Building on heteroskedasticity-based identification, the proposed method integrates a quasi-maximum likelihood estimator for simultaneous equation models with large scale online kernel learning. It employs random Fourier feature approximations to flexibly model nonlinear conditional means and variances, while an adaptive online gradient descent algorithm ensures computational efficiency for streaming and high-dimensional data. Results from extensive simulations demonstrate that the proposed method achieves superior accuracy and stability than single equation and polynomial approximation baselines, exhibiting lower bias and root mean squared error across various data-generating processes. These results confirm that the proposed approach effectively captures complex bidirectional causal effects with near-linear computational scaling. By combining econometric identification with modern machine learning techniques, the proposed framework offers a practical, scalable, and theoretically grounded solution for large scale causal inference in natural/social science, policy making, business, and industrial applications.
Authors: Grigory Kovalev, Mikhail Tikhomirov
Abstract: This work investigates distillation methods for large language models (LLMs) with the goal of developing compact models that preserve high performance. Several existing approaches are reviewed, with a discussion of their respective strengths and limitations. An improved method based on the ShortGPT approach has been developed, building upon the idea of incorporating iterative evaluation of layer importance. At each step, importance is assessed by measuring performance degradation when individual layers are removed, using a set of representative datasets. This process is combined with further training using a joint loss function based on KL divergence and mean squared error. Experiments on the Qwen2.5-3B model show that the number of layers can be reduced from 36 to 28 (resulting in a 2.47 billion parameter model) with only a 9.7% quality loss, and to 24 layers with an 18% loss. The findings suggest that the middle transformer layers contribute less to inference, underscoring the potential of the proposed method for creating efficient models. The results demonstrate the effectiveness of iterative distillation and fine-tuning, making the approach suitable for deployment in resource-limited settings.
Authors: Yasemin Turkan, F. Boray Tek, M. Serdar Nazl{\i}, \"Oyk\"u Eren
Abstract: Alterations in retinal layer thickness, measurable using Optical Coherence Tomography (OCT), have been associated with neurodegenerative diseases such as Alzheimer's disease (AD). While previous studies have mainly focused on segmented layer thickness measurements, this study explored the direct classification of OCT B-scan images for the early detection of AD. To our knowledge, this is the first application of deep learning to raw OCT B-scans for AD prediction in the literature. Unlike conventional medical image classification tasks, early detection is more challenging than diagnosis because imaging precedes clinical diagnosis by several years. We fine-tuned and evaluated multiple pretrained models, including ImageNet-based networks and the OCT-specific RETFound transformer, using subject-level cross-validation datasets matched for age, sex, and imaging instances from the UK Biobank cohort. To reduce overfitting in this small, high-dimensional dataset, both standard and OCT-specific augmentation techniques were applied, along with a year-weighted loss function that prioritized cases diagnosed within four years of imaging. ResNet-34 produced the most stable results, achieving an AUC of 0.62 in the 4-year cohort. Although below the threshold for clinical application, our explainability analyses confirmed localized structural differences in the central macular subfield between the AD and control groups. These findings provide a baseline for OCT-based AD prediction, highlight the challenges of detecting subtle retinal biomarkers years before AD diagnosis, and point to the need for larger datasets and multimodal approaches.
Authors: Azhar Hussain Mozumder, M. John Basha, Chayapathi A. R
Abstract: With more and more existing networks being transformed to Software-Defined Networking (SDN), they need to be more secure and demand smarter ways of traffic control. This work, SmartSecChain-SDN, is a platform that combines machine learning based intrusion detection, blockchain-based storage of logs, and application-awareness-based priority in SDN networks. To detect network intrusions in a real-time, precision and low-false positives setup, the framework utilizes the application of advanced machine learning algorithms, namely Random Forest, XGBoost, CatBoost, and CNN-BiLSTM. SmartSecChain-SDN is based on the Hyperledger Fabric, which is a permissioned blockchain technology, to provide secure, scalable, and privacy-preserving storage and, thus, guarantee that the Intrusion Detection System (IDS) records cannot be altered and can be analyzed comprehensively. The system also has Quality of Service (QoS) rules and traffic shaping based on applications, which enables prioritization of critical services, such as VoIP, video conferencing, and business applications, as well as de-prioritization of non-essential traffic, such as downloads and updates. Mininet can simulate real-time SDN scenarios because it is used to prototype whole architectures. It is also compatible with controllers OpenDaylight and Ryu. It has tested the framework using the InSDN dataset and proved that it can identify different kinds of cyberattacks and handle bandwidth allocation efficiently under circumstances of resource constraints. SmartSecChain-SDN comprehensively addresses SDN system protection, securing and enhancing. The proposed study offers an innovative, extensible way to improve cybersecurity, regulatory compliance, and the administration of next-generation programmable networks.
Authors: Sahar Salimpour, Iacopo Catalano, Tomi Westerlund, Mohsen Falahi, Jorge Pe\~na Queralta
Abstract: Autonomous micro-mobility platforms face challenges from the perspective of the typical deployment environment: large indoor spaces or urban areas that are potentially crowded and highly dynamic. While social navigation algorithms have progressed significantly, optimizing user comfort and overall user experience over other typical metrics in robotics (e.g., time or distance traveled) is understudied. Specifically, these metrics are critical in commercial applications. In this paper, we show how imitation learning delivers smoother and overall better controllers, versus previously used manually-tuned controllers. We demonstrate how DAAV's autonomous wheelchair achieves state-of-the-art comfort in follow-me mode, in which it follows a human operator assisting persons with reduced mobility (PRM). This paper analyzes different neural network architectures for end-to-end control and demonstrates their usability in real-world production-level deployments.
Authors: Shubhayan Pan, Saptarshi Chakraborty, Debolina Paul, Kushal Bose, Swagatam Das
Abstract: Convex clustering is a well-regarded clustering method, resembling the similar centroid-based approach of Lloyd's $k$-means, without requiring a predefined cluster count. It starts with each data point as its centroid and iteratively merges them. Despite its advantages, this method can fail when dealing with data exhibiting linearly non-separable or non-convex structures. To mitigate the limitations, we propose a kernelized extension of the convex clustering method. This approach projects the data points into a Reproducing Kernel Hilbert Space (RKHS) using a feature map, enabling convex clustering in this transformed space. This kernelization not only allows for better handling of complex data distributions but also produces an embedding in a finite-dimensional vector space. We provide a comprehensive theoretical underpinnings for our kernelized approach, proving algorithmic convergence and establishing finite sample bounds for our estimates. The effectiveness of our method is demonstrated through extensive experiments on both synthetic and real-world datasets, showing superior performance compared to state-of-the-art clustering techniques. This work marks a significant advancement in the field, offering an effective solution for clustering in non-linear and non-convex data scenarios.
Authors: Alexander Lappe, Martin A. Giese
Abstract: Vision foundation models achieve strong performance on both global and locally dense downstream tasks. Pretrained on large images, the recent DINOv3 model family is able to produce very fine-grained dense feature maps, enabling state-of-the-art performance. However, computing these feature maps requires the input image to be available at very high resolution, as well as large amounts of compute due to the squared complexity of the transformer architecture. To address these issues, we propose BRIXEL, a simple knowledge distillation approach that has the student learn to reproduce its own feature maps at higher resolution. Despite its simplicity, BRIXEL outperforms the baseline DINOv3 models by large margins on downstream tasks when the resolution is kept fixed. Moreover, it is able to produce feature maps that are very similar to those of the teacher at a fraction of the computational cost. Code and model weights are available at https://github.com/alexanderlappe/BRIXEL.
Authors: Saad Hamid, Jos\'e Moran, Luca Mungo, Arnau Quera-Bofarull, Sebastian Towers
Abstract: Modelling how shocks propagate in supply chains is an increasingly important challenge in economics. Its relevance has been highlighted in recent years by events such as Covid-19 and the Russian invasion of Ukraine. Agent-based models (ABMs) are a promising approach for this problem. However, calibrating them is hard. We show empirically that it is possible to achieve speed ups of over 3 orders of magnitude when calibrating ABMs of supply networks by running them on GPUs and using automatic differentiation, compared to non-differentiable baselines. This opens the door to scaling ABMs to model the whole global supply network.
Authors: Philipp Dahlinger, Niklas Freymuth, Tai Hoang, Tobias W\"urth, Michael Volpp, Luise K\"arger, Gerhard Neumann
Abstract: Simulating object deformations is a critical challenge across many scientific domains, including robotics, manufacturing, and structural mechanics. Learned Graph Network Simulators (GNSs) offer a promising alternative to traditional mesh-based physics simulators. Their speed and inherent differentiability make them particularly well suited for applications that require fast and accurate simulations, such as robotic manipulation or manufacturing optimization. However, existing learned simulators typically rely on single-step observations, which limits their ability to exploit temporal context. Without this information, these models fail to infer, e.g., material properties. Further, they rely on auto-regressive rollouts, which quickly accumulate error for long trajectories. We instead frame mesh-based simulation as a trajectory-level meta-learning problem. Using Conditional Neural Processes, our method enables rapid adaptation to new simulation scenarios from limited initial data while capturing their latent simulation properties. We utilize movement primitives to directly predict fast, stable and accurate simulations from a single model call. The resulting approach, Movement-primitive Meta-MeshGraphNet (M3GN), provides higher simulation accuracy at a fraction of the runtime cost compared to state-of-the-art GNSs across several tasks.
Authors: Hokyun Im, Euijin Jeong, Jianlong Fu, Andrey Kolobov, Youngwoon Lee
Abstract: Vision-language-action models (VLAs) trained on large-scale robotic datasets have demonstrated strong performance on manipulation tasks, including bimanual tasks. However, because most public datasets focus on single-arm demonstrations, adapting VLAs for bimanual tasks typically requires substantial additional bimanual data and fine-tuning. To address this challenge, we introduce TwinVLA, a modular framework that composes two copies of a pretrained single-arm VLA into a coordinated bimanual VLA. Unlike monolithic cross-embodiment models trained on mixtures of single-arm and bimanual data, TwinVLA improves both data efficiency and performance by composing pretrained single-arm policies. Across diverse bimanual tasks in real-world and simulation settings, TwinVLA outperforms a comparably-sized monolithic RDT-1B model without requiring any bimanual pretraining. Furthermore, it narrows the gap to state-of-the-art model, $\pi_0$ which rely on extensive proprietary bimanual data and compute cost. These results establish our modular composition approach as a data-efficient and scalable path toward high-performance bimanual manipulation, leveraging public single-arm data.
Authors: Jiaxi Yin, Pengcheng Wang, Han Ding, Fei Wang
Abstract: Accurate food intake detection is vital for dietary monitoring and chronic disease prevention. Traditional self-report methods are prone to recall bias, while camera-based approaches raise concerns about privacy. Furthermore, existing wearable-based methods primarily focus on a limited number of food types, such as hamburgers and pizza, failing to address the vast diversity of Chinese cuisine. To bridge this gap, we propose CuisineSense, a system that classifies Chinese food types by integrating hand motion cues from a smartwatch with head dynamics from smart glasses. To filter out irrelevant daily activities, we design a two-stage detection pipeline. The first stage identifies eating states by distinguishing characteristic temporal patterns from non-eating behaviors. The second stage then conducts fine-grained food type recognition based on the motions captured during food intake. To evaluate CuisineSense, we construct a dataset comprising 27.5 hours of IMU recordings across 11 food categories and 10 participants. Experiments demonstrate that CuisineSense achieves high accuracy in both eating state detection and food classification, offering a practical solution for unobtrusive, wearable-based dietary monitoring.The system code is publicly available at https://github.com/joeeeeyin/CuisineSense.git.
Authors: Jon Kleinberg, Fan Wei
Abstract: The success of large language models (LLMs) has motivated formal theories of language generation and learning. We study the framework of \emph{language generation in the limit}, where an adversary enumerates strings from an unknown language $K$ drawn from a countable class, and an algorithm must generate unseen strings from $K$. Prior work showed that generation is always possible, and that some algorithms achieve positive lower density, revealing a \emph{validity--breadth} trade-off between correctness and coverage. We resolve a main open question in this line, proving a tight bound of $1/2$ on the best achievable lower density. We then strengthen the model to allow \emph{partial enumeration}, where the adversary reveals only an infinite subset $C \subseteq K$. We show that generation in the limit remains achievable, and if $C$ has lower density $\alpha$ in $K$, the algorithm's output achieves density at least $\alpha/2$, matching the upper bound. This generalizes the $1/2$ bound to the partial-information setting, where the generator must recover within a factor $1/2$ of the revealed subset's density. We further revisit the classical Gold--Angluin model of \emph{language identification} under partial enumeration. We characterize when identification in the limit is possible -- when hypotheses $M_t$ eventually satisfy $C \subseteq M \subseteq K$ -- and in the process give a new topological formulation of Angluin's characterization, showing that her condition is precisely equivalent to an appropriate topological space having the $T_D$ separation property.
Authors: Mohammed Hilel, Yannis Karmim, Jean De Bodinat, Reda Sarehane, Antoine Gillon
Abstract: Digital Adoption Platforms (DAPs) have become essential tools for helping employees navigate complex enterprise software such as CRM, ERP, or HRMS systems. Companies like LemonLearning have shown how digital guidance can reduce training costs and accelerate onboarding. However, building and maintaining these interactive guides still requires extensive manual effort. Leveraging Large Language Models as virtual assistants is an appealing alternative, yet without a structured understanding of the target software, LLMs often hallucinate and produce unreliable answers. Moreover, most production-grade LLMs are black-box APIs, making fine-tuning impractical due to the lack of access to model weights. In this work, we introduce a Graph-based Retrieval-Augmented Generation framework that automatically converts enterprise web applications into state-action knowledge graphs, enabling LLMs to generate grounded and context-aware assistance. The framework was co-developed with the AI enterprise RAKAM, in collaboration with Lemon Learning. We detail the engineering pipeline that extracts and structures software interfaces, the design of the graph-based retrieval process, and the integration of our approach into production DAP workflows. Finally, we discuss scalability, robustness, and deployment lessons learned from industrial use cases.
Authors: Arthur Satouf, Yuxuan Zong, Habiboulaye Amadou-Boubacar, Pablo Piantanida, Benjamin Piwowarski
Abstract: Generative Retrieval (GR) differs from the traditional index-then-retrieve pipeline by storing relevance in model parameters and directly generating document identifiers. However, GR often struggles to generalize and is costly to scale. We introduce QUESTER (QUEry SpecificaTion gEnerative Retrieval), which reframes GR as query specification generation - in this work, a simple keyword query handled by BM25 - using a (small) LLM. The policy is trained using reinforcement learning techniques (GRPO). Across in- and out-of-domain evaluations, we show that our model is more effective than BM25, and competitive with neural IR models, while maintaining a good efficiency
Authors: Matteo Bastico, David Ryckelynck, Laurent Cort\'e, Yannick Tillier, Etienne Decenci\`ere
Abstract: As 3D point clouds become a cornerstone of modern technology, the need for sophisticated generative models and reliable evaluation metrics has grown exponentially. In this work, we first expose that some commonly used metrics for evaluating generated point clouds, particularly those based on Chamfer Distance (CD), lack robustness against defects and fail to capture geometric fidelity and local shape consistency when used as quality indicators. We further show that introducing samples alignment prior to distance calculation and replacing CD with Density-Aware Chamfer Distance (DCD) are simple yet essential steps to ensure the consistency and robustness of point cloud generative model evaluation metrics. While existing metrics primarily focus on directly comparing 3D Euclidean coordinates, we present a novel metric, named Surface Normal Concordance (SNC), which approximates surface similarity by comparing estimated point normals. This new metric, when combined with traditional ones, provides a more comprehensive evaluation of the quality of generated samples. Finally, leveraging recent advancements in transformer-based models for point cloud analysis, such as serialized patch attention , we propose a new architecture for generating high-fidelity 3D structures, the Diffusion Point Transformer. We perform extensive experiments and comparisons on the ShapeNet dataset, showing that our model outperforms previous solutions, particularly in terms of quality of generated point clouds, achieving new state-of-the-art. Code available at https://github.com/matteo-bastico/DiffusionPointTransformer.
URLs: https://github.com/matteo-bastico/DiffusionPointTransformer.
Authors: Valeriu Dimidov, Faisal Hawlader, Sasan Jafarnejad, Rapha\"el Frank
Abstract: Economic constraints, limited availability of datasets for reproducibility and shortages of specialized expertise have long been recognized as key challenges to the adoption and advancement of predictive maintenance (PdM) in the automotive sector. Recent progress in large language models (LLMs) presents an opportunity to overcome these barriers and speed up the transition of PdM from research to industrial practice. Under these conditions, we explore the potential of LLM-based agents to support PdM cleaning pipelines. Specifically, we focus on maintenance logs, a critical data source for training well-performing machine learning (ML) models, but one often affected by errors such as typos, missing fields, near-duplicate entries, and incorrect dates. We evaluate LLM agents on cleaning tasks involving six distinct types of noise. Our findings show that LLMs are effective at handling generic cleaning tasks and offer a promising foundation for future industrial applications. While domain-specific errors remain challenging, these results highlight the potential for further improvements through specialized training and enhanced agentic capabilities.
Authors: Constanza Fierro, Fabien Roger
Abstract: Providing high-quality feedback to Large Language Models (LLMs) on a diverse training distribution can be difficult and expensive, and providing feedback only on a narrow distribution can result in unintended generalizations. To better leverage narrow training data, we propose contrastive weight steering, a simple post-training method that edits the model parameters using weight arithmetic. We isolate a behavior direction in weight-space by subtracting the weight deltas from two small fine-tunes -- one that induces the desired behavior and another that induces its opposite -- and then add or remove this direction to modify the model's weights. We apply this technique to mitigate sycophancy and induce misalignment, and find that weight steering often generalizes further than activation steering, achieving stronger out-of-distribution behavioral control before degrading general capabilities. We also show that, in the context of task-specific fine-tuning, weight steering can partially mitigate undesired behavioral drift: it can reduce sycophancy and under-refusals introduced during fine-tuning while preserving task performance gains. Finally, we provide preliminary evidence that emergent misalignment can be detected by measuring the similarity between fine-tuning updates and an "evil" weight direction, suggesting that it may be possible to monitor the evolution of weights during training and detect rare misaligned behaviors that never manifest during training or evaluations.
Authors: Tuan Anh Tran, Duy M. H. Nguyen, Hoai-Chau Tran, Michael Barz, Khoa D. Doan, Roger Wattenhofer, Ngo Anh Vien, Mathias Niepert, Daniel Sonntag, Paul Swoboda
Abstract: Recent advances in 3D point cloud transformers have led to state-of-the-art results in tasks such as semantic segmentation and reconstruction. However, these models typically rely on dense token representations, incurring high computational and memory costs during training and inference. In this work, we present the finding that tokens are remarkably redundant, leading to substantial inefficiency. We introduce gitmerge3D, a globally informed graph token merging method that can reduce the token count by up to 90-95% while maintaining competitive performance. This finding challenges the prevailing assumption that more tokens inherently yield better performance and highlights that many current models are over-tokenized and under-optimized for scalability. We validate our method across multiple 3D vision tasks and show consistent improvements in computational efficiency. This work is the first to assess redundancy in large-scale 3D transformer models, providing insights into the development of more efficient 3D foundation architectures. Our code and checkpoints are publicly available at https://gitmerge3d.github.io
Authors: Wenqian Chen, Amanda Howard, Panos Stinis
Abstract: Physics-informed deep learning has emerged as a promising framework for solving partial differential equations (PDEs). Nevertheless, training these models on complex problems remains challenging, often leading to limited accuracy and efficiency. In this work, we introduce a hybrid adaptive sampling and weighting method to enhance the performance of physics-informed neural networks (PINNs). The adaptive sampling component identifies training points in regions where the solution exhibits rapid variation, while the adaptive weighting component balances the convergence rate across training points. Numerical experiments show that applying only adaptive sampling or only adaptive weighting is insufficient to consistently achieve accurate predictions, particularly when training points are scarce. Since each method emphasizes different aspects of the solution, their effectiveness is problem dependent. By combining both strategies, the proposed framework consistently improves prediction accuracy and training efficiency, offering a more robust approach for solving PDEs with PINNs.
Authors: Md. Abdul Awal, Mrigank Rochan, Chanchal K. Roy
Abstract: Transformer-based language models of code have achieved state-of-the-art performance across a wide range of software analytics tasks, but their practical deployment remains limited due to high computational costs, slow inference speeds, and significant environmental impact. To address these challenges, recent research has increasingly explored knowledge distillation as a method for compressing a large language model of code (the teacher) into a smaller model (the student) while maintaining performance. However, the degree to which a student model deeply mimics the predictive behavior and internal representations of its teacher remains largely unexplored, as current accuracy-based evaluation provides only a surface-level view of model quality and often fails to capture more profound discrepancies in behavioral fidelity between the teacher and student models. To address this gap, we empirically show that the student model often fails to deeply mimic the teacher model, resulting in up to 285% greater performance drop under adversarial attacks, which is not captured by traditional accuracy-based evaluation. Therefore, we propose MetaCompress, a metamorphic testing framework that systematically evaluates behavioral fidelity by comparing the outputs of teacher and student models under a set of behavior-preserving metamorphic relations. We evaluate MetaCompress on two widely studied tasks, using compressed versions of popular language models of code, obtained via three different knowledge distillation techniques: Compressor, AVATAR, and MORPH. The results show that MetaCompress identifies up to 62% behavioral discrepancies in student models, underscoring the need for behavioral fidelity evaluation within the knowledge distillation pipeline and establishing MetaCompress as a practical framework for testing compressed language models of code derived through knowledge distillation.
Authors: Roberto Baviera, Pietro Manzoni
Abstract: An elementary Recurrent Neural Network that operates on p time lags, called an RNN(p), is the natural generalisation of a linear autoregressive model ARX(p). It is a powerful forecasting tool for variables displaying inherent seasonal patterns across multiple time scales, as is often observed in energy, economic, and financial time series. The architecture of RNN(p) models, characterised by structured feedbacks across time lags, enables the design of efficient training strategies. We conduct a comparative study of learning algorithms for these models, providing a rigorous analysis of their computational complexity and training performance. We present two applications of RNN(p) models in power consumption forecasting, a key domain within the energy sector where accurate forecasts inform both operational and financial decisions. Experimental results show that RNN(p) models achieve excellent forecasting accuracy while maintaining a high degree of interpretability. These features make them well-suited for decision-making in energy markets and other fintech applications where reliable predictions play a significant economic role.
Authors: Li Yang, Abdallah Shami
Abstract: Industry 5.0 aims at maximizing the collaboration between humans and machines. Machines are capable of automating repetitive jobs, while humans handle creative tasks. As a critical component of Industrial Internet of Things (IIoT) systems for service delivery, network data stream analytics often encounter concept drift issues due to dynamic IIoT environments, causing performance degradation and automation difficulties. In this paper, we propose a novel Multi-Stage Automated Network Analytics (MSANA) framework for concept drift adaptation in IIoT systems, consisting of dynamic data pre-processing, the proposed Drift-based Dynamic Feature Selection (DD-FS) method, dynamic model learning & selection, and the proposed Window-based Performance Weighted Probability Averaging Ensemble (W-PWPAE) model. It is a complete automated data stream analytics framework that enables automatic, effective, and efficient data analytics for IIoT systems in Industry 5.0. Experimental results on two public IoT datasets demonstrate that the proposed framework outperforms state-of-the-art methods for IIoT data stream analytics.
Authors: Yuanyu Wan, Chang Yao, Yitao Ma, Mingli Song, Lijun Zhang
Abstract: Although online convex optimization (OCO) under arbitrary delays has received increasing attention recently, previous studies focus on stationary environments with the goal of minimizing static regret. In this paper, we investigate the delayed OCO in non-stationary environments, and choose dynamic regret with respect to any sequence of comparators as the performance metric. To this end, we first propose an algorithm called Mild-OGD for the full-information case, where delayed gradients are available. The basic idea is to maintain multiple experts in parallel, each performing a gradient descent step with different learning rates for every delayed gradient according to their arrival order, and utilize a meta-algorithm to track the best one based on their delayed performance. Despite the simplicity of this idea, our novel analysis shows that the dynamic regret of Mild-OGD can be automatically bounded by $O(\sqrt{\bar{d}T(P_T+1)})$ under the in-order assumption and $O(\sqrt{dT(P_T+1)})$ in the worst case, where $\bar{d}$ and $d$ denote the average and maximum delay respectively, $T$ is the time horizon, and $P_T$ is the path-length of comparators. Moreover, we demonstrate that the result in the worst case is optimal by deriving a matching lower bound. Finally, we develop a bandit variant of Mild-OGD for a more challenging case with only delayed loss values. Interestingly, we prove that under a relatively large amount of delay, our bandit algorithm even enjoys the best dynamic regret bound of existing non-delayed bandit algorithms.
Authors: Rohit Dube, Natarajan Gautam, Amarnath Banerjee, Harsha Nagarajan
Abstract: Accurate predictions of electricity demands are necessary for managing operations in a small aggregation load setting like a Microgrid. Due to low aggregation, the electricity demands can be highly stochastic and point estimates would lead to inflated errors. Interval estimation in this scenario, would provide a range of values within which the future values might lie and helps quantify the errors around the point estimates. This paper introduces a residual bootstrap algorithm to generate interval estimates of day-ahead electricity demand. A machine learning algorithm is used to obtain the point estimates of electricity demand and respective residuals on the training set. The obtained residuals are stored in memory and the memory is further partitioned. Days with similar demand patterns are grouped in clusters using an unsupervised learning algorithm and these clusters are used to partition the memory. The point estimates for test day are used to find the closest cluster of similar days and the residuals are bootstrapped from the chosen cluster. This algorithm is evaluated on the real electricity demand data from EULR(End Use Load Research) and is compared to other bootstrapping methods for varying confidence intervals.
Authors: Shuqi Ke, Charlie Hou, Sewoong Oh, Giulia Fanti
Abstract: We show that differentially private full fine-tuning (DP-FFT) can distort pre-trained backbone features based on both theoretical and empirical results. We identify the cause of the distortion as the misalignment between the pre-trained backbone and the randomly initialized linear head. We prove that a sequential fine-tuning strategy can mitigate the feature distortion: first-linear-probing-then-fine-tuning (DP-LP-FFT). A new approximation scheme allows us to derive approximate upper and lower bounds on the training loss of DP-LP and DP-FFT, in a simple but canonical setting of 2-layer neural networks with ReLU activation. Experiments on real-world datasets and architectures are consistent with our theoretical insights. We also derive new upper bounds for 2-layer linear networks without the approximation. Moreover, our theory suggests a trade-off of privacy budget allocation in multi-phase fine-tuning methods like DP-LP-FFT.
Authors: Deepthi Pathare, Leo Laine, Morteza Haghir Chehreghani
Abstract: We develop a deep reinforcement learning framework for tactical decision making in an autonomous truck, specifically for Adaptive Cruise Control (ACC) and lane change maneuvers in a highway scenario. Our results demonstrate that it is beneficial to separate high-level decision-making processes and low-level control actions between the reinforcement learning agent and the low-level controllers based on physical models. In the following, we study optimizing the performance with a realistic and multi-objective reward function based on Total Cost of Operation (TCOP) of the truck using different approaches; by adding weights to reward components, by normalizing the reward components and by using curriculum learning techniques.
Authors: Han-Jia Ye, Si-Yang Liu, Hao-Run Cai, Qi-Le Zhou, De-Chuan Zhan
Abstract: Tabular data is prevalent across diverse domains in machine learning. With the rapid progress of deep tabular prediction methods, especially pretrained (foundation) models, there is a growing need to evaluate these methods systematically and to understand their behavior. We present an extensive study on TALENT, a collection of 300+ datasets spanning broad ranges of size, feature composition (numerical/categorical mixes), domains, and output types (binary, multi--class, regression). Our evaluation shows that ensembling benefits both tree-based and neural approaches. Traditional gradient-boosted trees remain very strong baselines, yet recent pretrained tabular models now match or surpass them on many tasks, narrowing--but not eliminating--the historical advantage of tree ensembles. Despite architectural diversity, top performance concentrates within a small subset of models, providing practical guidance for method selection. To explain these outcomes, we quantify dataset heterogeneity by learning from meta-features and early training dynamics to predict later validation behavior. This dynamics-aware analysis indicates that heterogeneity--such as the interplay of categorical and numerical attributes--largely determines which family of methods is favored. Finally, we introduce a two-level design beyond the 300 common-size datasets: a compact TALENT-tiny core (45 datasets) for rapid, reproducible evaluation, and a TALENT-extension suite targeting high-dimensional, many-class, and very large-scale settings for stress testing. In summary, these results offer actionable insights into the strengths, limitations, and future directions for improving deep tabular learning.
Authors: Duy M. H. Nguyen, Nghiem T. Diep, Trung Q. Nguyen, Hoang-Bao Le, Tai Nguyen, Tien Nguyen, TrungTin Nguyen, Nhat Ho, Pengtao Xie, Roger Wattenhofer, James Zou, Daniel Sonntag, Mathias Niepert
Abstract: State-of-the-art medical multi-modal LLMs (med-MLLMs), such as LLaVA-Med and BioMedGPT, primarily depend on scaling model size and data volume, with training driven largely by autoregressive objectives. However, we reveal that this approach can lead to weak vision-language alignment, making these models overly dependent on costly instruction-following data. To address this, we introduce ExGra-Med, a novel multi-graph alignment framework that jointly aligns images, instruction responses, and extended captions in the latent space, advancing semantic grounding and cross-modal coherence. To scale to large LLMs (e.g., LLaMA-7B), we develop an efficient end-to-end training scheme using black-box gradient estimation, enabling fast and scalable optimization. Empirically, ExGra-Med matches LLaVA-Med's performance using just 10% of the pre-training data, achieving a 20.13% gain on VQA-RAD and approaching full-data performance. It also outperforms strong baselines like BioMedGPT and RadFM on visual chatbot and zero-shot classification tasks, demonstrating its promise for efficient, high-quality vision-language integration in medical AI.
Authors: Xavier Warin
Abstract: A new Kolmogorov-Arnold network (KAN) is proposed to approximate potentially irregular functions in high dimensions. We provide error bounds for this approximation, assuming that the Kolmogorov-Arnold expansion functions are sufficiently smooth. When the function is only continuous, we also provide universal approximation theorems. We show that it outperforms multilayer perceptrons in terms of accuracy and convergence speed. We also compare it with several proposed KAN networks: it outperforms all networks for irregular functions and achieves similar accuracy to the original spline-based KAN network for smooth functions. Finally, we compare some of the KAN networks in optimizing a French hydraulic valley.
Authors: Shiguang Wu, Yaqing Wang, Yatao Bian, Quanming Yao
Abstract: Meta-learning enables learning systems to adapt quickly to new tasks, similar to humans. Different meta-learning approaches all work under/with the mini-batch episodic training framework. Such framework naturally gives the information about task identity, which can serve as additional supervision for meta-training to improve generalizability. We propose to exploit task identity as additional supervision in meta-training, inspired by the alignment and discrimination ability which is is intrinsic in human's fast learning. This is achieved by contrasting what meta-learners learn, i.e., model representations. The proposed ConML is evaluating and optimizing the contrastive meta-objective under a problem- and learner-agnostic meta-training framework. We demonstrate that ConML integrates seamlessly with existing meta-learners, as well as in-context learning models, and brings significant boost in performance with small implementation cost.
Authors: Hossein Abdi, Mingfei Sun, Andi Zhang, Samuel Kaski, Wei Pan
Abstract: Training large models with millions or even billions of parameters from scratch incurs substantial computational costs. Parameter Efficient Fine-Tuning (PEFT) methods, particularly Low-Rank Adaptation (LoRA), address this challenge by adapting only a reduced number of parameters to specific tasks with gradient-based optimizers. In this paper, we cast PEFT as an optimal filtering/state estimation problem and present Low-Rank Kalman Optimizer (LoKO) to estimate the optimal trainable parameters in an online manner. We leverage the low-rank decomposition in LoRA to significantly reduce matrix sizes in Kalman iterations and further capitalize on a diagonal approximation of the covariance matrix to effectively decrease computational complexity from quadratic to linear in the number of trainable parameters. Moreover, we discovered that the initialization of the covariance matrix within the Kalman algorithm and the accurate estimation of the observation noise covariance are the keys in this formulation, and we propose robust approaches that work well across a vast range of well-established computer vision and language models. Our results show that LoKO converges with fewer iterations and yields better performance models compared to commonly used optimizers with LoRA in both image classifications and language tasks. Our study opens up the possibility of leveraging the Kalman filter as an effective optimizer for the online fine-tuning of large models.
Authors: Xue Zheng, Tian Xie, Xuwei Tan, Aylin Yener, Xueru Zhang
Abstract: Performative prediction is a framework that captures distribution shifts that occur during the training of machine learning models due to their deployment. As the trained model is used, data generation causes the model to evolve, leading to deviations from the original data distribution. The impact of such model-induced distribution shifts in federated learning is increasingly likely to transpire in real-life use cases. A recently proposed approach extends performative prediction to federated learning with the resulting model converging to a performative stable point, which may be far from the performative optimal point. Earlier research in centralized settings has shown that the performative optimal point can be achieved under model-induced distribution shifts, but these approaches require the performative risk to be convex and the training data to be noiseless, assumptions often violated in realistic federated learning systems. This paper overcomes all of these shortcomings and proposes Performative Robust Optimal Federated Learning, an algorithm that finds performative optimal points in federated learning from noisy and contaminated data. We present the convergence analysis under the Polyak-Lojasiewicz condition, which applies to non-convex objectives. Extensive experiments on multiple datasets demonstrate the advantage of Robust Optimal Federated Learning over the state-of-the-art.
Authors: Shaan Ul Haque, Siva Theja Maguluri
Abstract: Motivated by engineering applications such as resource allocation in networks and inventory systems, we consider average-reward Reinforcement Learning with unbounded state space and reward function. Recent works studied this problem in the actor-critic framework and established finite sample bounds assuming access to a critic with certain error guarantees. We complement their work by studying Temporal Difference (TD) learning with linear function approximation and establishing finite-time bounds with the optimal $\mathcal{O}\left(1/\epsilon^2\right)$ sample complexity. These results are obtained using the following general-purpose theorem for non-linear Stochastic Approximation (SA). Suppose that one constructs a Lyapunov function for a non-linear SA with certain drift condition. Then, our theorem establishes finite-time bounds when this SA is driven by unbounded Markovian noise under suitable conditions. It serves as a black box tool to generalize sample guarantees on SA from i.i.d. or martingale difference case to potentially unbounded Markovian noise. The generality and the mild assumption of the setup enables broad applicability of our theorem. We illustrate its power by studying two more systems: (i) We improve upon the finite-time bounds of $Q$-learning by tightening the error bounds and also allowing for a larger class of behavior policies. (ii) We establish the first ever finite-time bounds for distributed stochastic optimization of high-dimensional smooth strongly convex function using cyclic block coordinate descent.
Authors: Fuying Wang, Feng Wu, Yihan Tang, Lequan Yu
Abstract: Integrating multimodal Electronic Health Records (EHR) data, such as numerical time series and free-text clinical reports, has great potential in predicting clinical outcomes. However, prior work has primarily focused on capturing temporal interactions within individual samples and fusing multimodal information, overlooking critical temporal patterns across patients. These patterns, such as trends in vital signs like abnormal heart rate or blood pressure, can indicate deteriorating health or an impending critical event. Similarly, clinical notes often contain textual descriptions that reflect these patterns. Identifying corresponding temporal patterns across different modalities is crucial for improving the accuracy of clinical outcome predictions, yet it remains a challenging task. To address this gap, we introduce a Cross-Modal Temporal Pattern Discovery (CTPD) framework, designed to efficiently extract meaningful cross-modal temporal patterns from multimodal EHR data. Our approach introduces shared initial temporal pattern representations which are refined using slot attention to generate temporal semantic embeddings. To ensure rich cross-modal temporal semantics in the learned patterns, we introduce a contrastive-based TPNCE loss for cross-modal alignment, along with two reconstruction losses to retain core information of each modality. Evaluations on two clinically critical tasks, 48-hour in-hospital mortality and 24-hour phenotype classification, using the MIMIC-III database demonstrate the superiority of our method over existing approaches.
Authors: Savini Kashmira, Jayanaka L. Dantanarayana, Joshua Brodsky, Ashish Mahendra, Yiping Kang, Krisztian Flautner, Lingjia Tang, Jason Mars
Abstract: Retrieval-Augmented Generation (RAG) is one of the leading and most widely used techniques for enhancing LLM retrieval capabilities, but it still faces significant limitations in commercial use cases. RAG primarily relies on the query-chunk text-to-text similarity in the embedding space for retrieval and can fail to capture deeper semantic relationships across chunks, is highly sensitive to chunking strategies, and is prone to hallucinations. To address these challenges, we propose TOBUGraph, a graph-based retrieval framework that first constructs the knowledge graph from unstructured data dynamically and automatically. Using LLMs, TOBUGraph extracts structured knowledge and diverse relationships among data, going beyond RAG's text-to-text similarity. Retrieval is achieved through graph traversal, leveraging the extracted relationships and structures to enhance retrieval accuracy, eliminating the need for chunking configurations while reducing hallucination. We demonstrate TOBUGraph's effectiveness in TOBU, a real-world application in production for personal memory organization and retrieval. Our evaluation using real user data demonstrates that TOBUGraph outperforms multiple RAG implementations in both precision and recall, significantly improving user experience through improved retrieval accuracy.
Authors: Xubin Wang, Qing Li, Weijia Jia
Abstract: This article surveys Cognitive Edge Computing as a practical and methodical pathway for deploying reasoning-capable Large Language Models (LLMs) and autonomous AI agents on resource-constrained devices at the network edge. We present a unified, cognition-preserving framework spanning: (1) model optimization (quantization, sparsity, low-rank adaptation, distillation) aimed at retaining multi-step reasoning under tight memory/compute budgets; (2) system architecture (on-device inference, elastic offloading, cloud-edge collaboration) that trades off latency, energy, privacy, and capacity; and (3) adaptive intelligence (context compression, dynamic routing, federated personalization) that tailors computation to task difficulty and device constraints. We synthesize advances in efficient Transformer design, multimodal integration, hardware-aware compilation, privacy-preserving learning, and agentic tool use, and map them to edge-specific operating envelopes. We further outline a standardized evaluation protocol covering latency, throughput, energy per token, accuracy, robustness, privacy, and sustainability, with explicit measurement assumptions to enhance comparability. Remaining challenges include modality-aware reasoning benchmarks, transparent and reproducible energy reporting, edge-oriented safety/alignment evaluation, and multi-agent testbeds. We conclude with practitioner guidelines for cross-layer co-design of algorithms, runtime, and hardware to deliver reliable, efficient, and privacy-preserving cognitive capabilities on edge devices.
Authors: TaeHo Yoon, Sayantan Choudhury, Nicolas Loizou
Abstract: Traditional Federated Learning (FL) approaches assume collaborative clients with aligned objectives working towards a shared global model. However, in many real-world scenarios, clients act as rational players with individual objectives and strategic behaviors, a concept that existing FL frameworks are not equipped to adequately address. To bridge this gap, we introduce Multiplayer Federated Learning (MpFL), a novel framework that models the clients in the FL environment as players in a game-theoretic context, aiming to reach an equilibrium. In this scenario, each player tries to optimize their own utility function, which may not align with the collective goal. Within MpFL, we propose Per-Player Local Stochastic Gradient Descent (PEARL-SGD), an algorithm in which each player/client performs local updates independently and periodically communicates with other players. We theoretically analyze PEARL-SGD and prove that it reaches a neighborhood of equilibrium with less communication in the stochastic setup compared to its non-local counterpart. Finally, we verify our theoretical findings through numerical experiments.
Authors: Milena Rmus, Akshay K. Jagadish, Marvin Mathony, Tobias Ludwig, Eric Schulz
Abstract: Computational cognitive models, which formalize theories of cognition, enable researchers to quantify cognitive processes and arbitrate between competing theories by fitting models to behavioral data. Traditionally, these models are handcrafted, which requires significant domain knowledge, coding expertise, and time investment. However, recent advances in machine learning offer solutions to these challenges. In particular, Large Language Models (LLMs) have demonstrated remarkable capabilities for in-context pattern recognition, leveraging knowledge from diverse domains to solve complex problems, and generating executable code that can be used to facilitate the generation of cognitive models. Building on this potential, we introduce a pipeline for Guided generation of Computational Cognitive Models (GeCCo). Given task instructions, participant data, and a template function, GeCCo prompts an LLM to propose candidate models, fits proposals to held-out data, and iteratively refines them based on feedback constructed from their predictive performance. We benchmark this approach across four different cognitive domains -- decision making, learning, planning, and memory -- using three open-source LLMs, spanning different model sizes, capacities, and families. On four human behavioral data sets, the LLM generated models that consistently matched or outperformed the best domain-specific models from the cognitive science literature. Taken together, our results suggest that LLMs can generate cognitive models with conceptually plausible theories that rival -- or even surpass -- the best models from the literature across diverse task domains.
Authors: B\'alint Mucs\'anyi, Natha\"el Da Costa, Philipp Hennig
Abstract: In classification tasks, softmax functions are ubiquitously used as output activations to produce predictive probabilities. Such outputs only capture aleatoric uncertainty. To capture epistemic uncertainty, approximate Gaussian inference methods have been proposed. We develop a common formalism to describe such methods, which we view as outputting Gaussian distributions over the logit space. Predictives are then obtained as the expectations of the Gaussian distributions pushed forward through the softmax. However, such softmax Gaussian integrals cannot be solved analytically, and Monte Carlo (MC) approximations can be costly and noisy. We propose to replace the softmax activation by element-wise normCDF or sigmoid, which allows for the accurate sampling-free approximation of predictives. This also enables the approximation of the Gaussian pushforwards by Dirichlet distributions with moment matching. This approach entirely eliminates the runtime and memory overhead associated with MC sampling. We evaluate it combined with several approximate Gaussian inference methods (Laplace, HET, SNGP) on large- and small-scale datasets (ImageNet, CIFAR-100, CIFAR-10), demonstrating improved uncertainty quantification capabilities compared to softmax MC sampling. Our code is available at https://github.com/bmucsanyi/probit.
Authors: Junru Ren, Shaomin Wu
Abstract: A time series forecasting model--which is typically built on a single time series--is known as a local time series model (tsLM). In contrast, a forecasting model trained on multiple time series is referred to as a global time series model (tsGM). tsGMs can enhance forecasting accuracy and improve generalisation by learning cross-series information. As such, developing tsGMs has become a prominent research focus within the time series forecasting community. However, the benefits of tsGMs may not always be realised if the given set of time series is heterogeneous. While increasing model complexity can help tsGMs adapt to such a set of data, it can also increase the risk of overfitting and forecasting error. Additionally, the definition of homogeneity remains ambiguous in the literature. To address these challenges, this paper explores how to define data heterogeneity and proposes a two-stage modelling framework: At stage one, a tsGM is learnt to identify homogeneous patterns; and at stage two, tsLMs (e.g., ARIMA) or sub-tsGMs tailored to different groups are learnt to capture the heterogeneity. Numerical experiments on four open datasets demonstrate that the proposed approach significantly outperforms six state-of-the-art models. These results highlight its effectiveness in unlocking the full potential of global forecasting models for heterogeneous datasets.
Authors: Qiuhai Zeng, Claire Jin, Xinyue Wang, Yuhan Zheng, Qunhua Li
Abstract: Large language models (LLMs) are increasingly used to automate data analysis through executable code generation. Yet, data science tasks often admit multiple statistically valid solutions, e.g. different modeling strategies, making it critical to understand the reasoning behind analyses, not just their outcomes. While manual review of LLM-generated code can help ensure statistical soundness, it is labor-intensive and requires expertise. A more scalable approach is to evaluate the underlying workflows-the logical plans guiding code generation. However, it remains unclear how to assess whether an LLM-generated workflow supports reproducible implementations. To address this, we present AIRepr, an Analyst-Inspector framework for automatically evaluating and improving the reproducibility of LLM-generated data analysis workflows. Our framework is grounded in statistical principles and supports scalable, automated assessment. We introduce two novel reproducibility-enhancing prompting strategies and benchmark them against standard prompting across 15 analyst-inspector LLM pairs and 1,032 tasks from three public benchmarks. Our findings show that workflows with higher reproducibility also yield more accurate analyses, and that reproducibility-enhancing prompts substantially improve both metrics. This work provides a foundation for transparent, reliable, and efficient human-AI collaboration in data science. Our code is publicly available.
Authors: Andrew DiGiugno, Ausif Mahmood
Abstract: Transformer models typically calculate attention matrices using dot products, which have limitations when capturing nonlinear relationships between embedding vectors. We propose Neural Attention, a technique that replaces dot products with feed-forward networks, enabling a more expressive representation of relationships between tokens. This approach modifies only the attention matrix calculation while preserving the matrix dimensions, making it easily adaptable to existing transformer-based architectures. We provide a detailed mathematical justification for why Neural Attention increases representational capacity and conduct controlled experiments to validate this claim. When comparing Neural Attention and Dot-Product Attention, NLP experiments on WikiText-103 show a reduction in perplexity of over 2 percent. Similarly, experiments on CIFAR-10 and CIFAR-100 show improvements in accuracy of more than 4 percentage points for image classification tasks. While Neural Attention introduces higher computational demands, we develop techniques to mitigate these challenges, ensuring practical usability without sacrificing the increased expressivity it provides. This work establishes Neural Attention as an effective means of enhancing the predictive capabilities of transformer models across a variety of applications. The code for all experiments is available at https://github.com/awayfromzel/neural-attention-research.
URLs: https://github.com/awayfromzel/neural-attention-research.
Authors: Aleksandrs Slivkins, Yunzong Xu, Shiliang Zuo
Abstract: We study the greedy (exploitation-only) algorithm in bandit problems with a known reward structure. We allow arbitrary finite reward structures, while prior work focused on a few specific ones. We fully characterize when the greedy algorithm asymptotically succeeds or fails, in the sense of sublinear vs. linear regret as a function of time. Our characterization identifies a partial identifiability property of the problem instance as the necessary and sufficient condition for the asymptotic success. Notably, once this property holds, the problem becomes easy -- any algorithm will succeed (in the same sense as above), provided it satisfies a mild non-degeneracy condition. Our characterization extends to contextual bandits and interactive decision-making with arbitrary feedback. Examples demonstrating broad applicability and extensions to infinite reward structures are provided.
Authors: Bojana Rankovi\'c, Ryan-Rhys Griffiths, Philippe Schwaller
Abstract: Scientific discovery increasingly depends on efficient experimental optimization to navigate vast design spaces under time and resource constraints. Traditional approaches often require extensive domain expertise and feature engineering. While large language models, with their vast scientific knowledge, circumvent the feature engineering limitations, they lack the calibrated uncertainty estimates required for high-stakes decision making. Hence, current optimization methods force a choice between domain knowledge and reliability, with no principled approach that affords both. In this work, we show that training language models through the uncertainty-aware objectives of traditional optimization methods enables their use as reliable optimizers guided by natural language. By teaching LLMs from experimental outcomes under uncertainty, we transform their overconfidence from a fundamental limitation into a precise calibration mechanism. Applied to Buchwald-Hartwig reactions, a cornerstone of pharmaceutical synthesis, our method nearly doubles the discovery rate of high-yielding reaction conditions, from 24% to 43% in 50 experimental iterations starting from 10 unsuccessful conditions. Across 19 diverse optimization problems spanning organic synthesis, materials science and catalysis, process chemistry, and molecular design, our approach ranks first on average, establishing a new paradigm for reliable, uncertainty-guided optimization with LLMs. Our approach can accelerate discovery by lowering the barrier to using powerful optimization methods, replacing the need for domain-specific feature engineering with more accessible natural language interfaces. These findings highlight that ensuring reliability through principled uncertainty quantification is critical for realizing the full potential of AI-guided experimentation.
Authors: Penghui Qi, Zichen Liu, Tianyu Pang, Chao Du, Wee Sun Lee, Min Lin
Abstract: Scaling test-time compute is crucial for enhancing the reasoning capabilities of large language models (LLMs). Existing approaches typically employ reinforcement learning (RL) to maximize a verifiable reward obtained at the end of reasoning traces. However, such methods optimize only the final performance under a large and fixed token budget, which hinders efficiency in both training and deployment. In this work, we present a novel framework, AnytimeReasoner, to optimize anytime reasoning performance, which aims to improve token efficiency and the flexibility of reasoning under varying token budget constraints. To achieve this, we truncate the complete thinking process to fit within sampled token budgets from a prior distribution, compelling the model to summarize the optimal answer for each truncated thinking for verification. This introduces verifiable dense rewards into the reasoning process, facilitating more effective credit assignment in RL optimization. We then optimize the thinking and summary policies in a decoupled manner to maximize the cumulative reward. Additionally, we introduce a novel variance reduction technique, Budget Relative Policy Optimization (BRPO), to enhance the robustness and efficiency of the learning process when reinforcing the thinking policy. Empirical results in mathematical reasoning tasks demonstrate that our method consistently outperforms GRPO across all thinking budgets under various prior distributions, enhancing both training and token efficiency.
Authors: Egor Bakaev, Florestan Brunck, Christoph Hertrich, Jack Stade, Amir Yehudayoff
Abstract: This work studies the expressivity of ReLU neural networks with a focus on their depth. A sequence of previous works showed that $\lceil \log_2(n+1) \rceil$ hidden layers are sufficient to compute all continuous piecewise linear (CPWL) functions on $\mathbb{R}^n$. Hertrich, Basu, Di Summa, and Skutella (NeurIPS'21 / SIDMA'23) conjectured that this result is optimal in the sense that there are CPWL functions on $\mathbb{R}^n$, like the maximum function, that require this depth. We disprove the conjecture and show that $\lceil\log_3(n-1)\rceil+1$ hidden layers are sufficient to compute all CPWL functions on $\mathbb{R}^n$. A key step in the proof is that ReLU neural networks with two hidden layers can exactly represent the maximum function of five inputs. More generally, we show that $\lceil\log_3(n-2)\rceil+1$ hidden layers are sufficient to compute the maximum of $n\geq 4$ numbers. Our constructions almost match the $\lceil\log_3(n)\rceil$ lower bound of Averkov, Hojny, and Merkert (ICLR'25) in the special case of ReLU networks with weights that are decimal fractions. The constructions have a geometric interpretation via polyhedral subdivisions of the simplex into ``easier'' polytopes.
Authors: Kevin Lu, Nicky Kriplani, Rohit Gandikota, Minh Pham, David Bau, Chinmay Hegde, Niv Cohen
Abstract: In concept erasure, a model is modified to selectively prevent it from generating a target concept. Despite the rapid development of new methods, it remains unclear how thoroughly these approaches remove the target concept from the model. We begin by proposing two conceptual models for the erasure mechanism in diffusion models: (i) interfering with the model's internal guidance processes, and (ii) reducing the unconditional likelihood of generating the target concept, potentially removing it entirely. To assess whether a concept has been truly erased from the model, we introduce a comprehensive suite of independent probing techniques: supplying visual context, modifying the diffusion trajectory, applying classifier guidance, and analyzing the model's alternative generations that emerge in place of the erased concept. Our results shed light on the value of exploring concept erasure robustness outside of adversarial text inputs, and emphasize the importance of comprehensive evaluations for erasure in diffusion models.
Authors: Fengzhe Zhang, Laurence I. Midgley, Jos\'e Miguel Hern\'andez-Lobato
Abstract: Score-based diffusion models (SBDMs) are powerful amortized samplers for Boltzmann distributions; however, imperfect score estimates bias downstream Monte Carlo estimates. Classical importance sampling (IS) can correct this bias, but computing exact likelihoods requires solving the probability-flow ordinary differential equation (PF-ODE), a procedure that is prohibitively costly and scales poorly with dimensionality. We introduce Variance-Tuned Diffusion Importance Sampling (VT-DIS), a lightweight post-training method that adapts the per-step noise covariance of a pretrained SBDM by minimizing the $\alpha$-divergence ($\alpha=2$) between its forward diffusion and reverse denoising trajectories. VT-DIS assigns a single trajectory-wise importance weight to the joint forward-reverse process, yielding unbiased expectation estimates at test time with negligible overhead compared to standard sampling. On the DW-4, LJ-13, and alanine-dipeptide benchmarks, VT-DIS achieves effective sample sizes of approximately 80 %, 35 %, and 3.5 %, respectively, while using only a fraction of the computational budget required by vanilla diffusion + IS or PF-ODE-based IS.
Authors: Adam Piaseczny, Md Kamran Chowdhury Shisher, Shiqiang Wang, Christopher G. Brinton
Abstract: Machine learning (ML) algorithms deployed in real-world environments are often faced with the challenge of adapting models to concept drift, where the task data distributions are shifting over time. The problem becomes even more difficult when model performance must be maintained under adherence to strict resource constraints. Existing solutions often depend on drift-detection methods that produce high computational overhead for resource-constrained environments, and fail to provide strict guarantees on resource usage or theoretical performance assurances. To address these shortcomings, we propose RCCDA: a dynamic model update policy that optimizes ML training dynamics while ensuring compliance to predefined resource constraints, utilizing only past loss information and a tunable drift threshold. In developing our policy, we analytically characterize the evolution of model loss under concept drift with arbitrary training update decisions. Integrating these results into a Lyapunov drift-plus-penalty framework produces a lightweight greedy-optimal policy that provably limits update frequency and cost. Experimental results on four domain generalization datasets demonstrate that our policy outperforms baseline methods in inference accuracy while adhering to strict resource constraints under several schedules of concept drift, making our solution uniquely suited for real-time ML deployments.
Authors: Mikhail Persiianov, Jiawei Chen, Petr Mokrov, Alexander Tyurin, Evgeny Burnaev, Alexander Korotin
Abstract: Learning population dynamics involves recovering the underlying process that governs particle evolution, given evolutionary snapshots of samples at discrete time points. Recent methods frame this as an energy minimization problem in probability space and leverage the celebrated JKO scheme for efficient time discretization. In this work, we introduce $\texttt{iJKOnet}$, an approach that combines the JKO framework with inverse optimization techniques to learn population dynamics. Our method relies on a conventional $\textit{end-to-end}$ adversarial training procedure and does not require restrictive architectural choices, e.g., input-convex neural networks. We establish theoretical guarantees for our methodology and demonstrate improved performance over prior JKO-based methods.
Authors: Li Zhang, Zhongxuan Han, Xiaohua Feng, Jiaming Zhang, Yuyuan Li, Chaochao Chen
Abstract: With the emerging application of Federated Learning (FL) in decision-making scenarios, it is imperative to regulate model fairness to prevent disparities across sensitive groups (e.g., female, male). Current research predominantly focuses on two concepts of group fairness within FL: Global Fairness (overall model disparity across all clients) and Local Fairness (the disparity within each client). However, the non-decomposable, non-differentiable nature of fairness criteria poses two fundamental, unresolved challenges for fair FL: (i) Harmonizing global and local fairness, especially in multi-class setting; (ii) Enabling a controllable, optimal accuracy-fairness trade-off. To tackle these challenges, we propose a novel controllable federated group-fairness calibration framework, named FedFACT. FedFACT identifies the Bayes-optimal classifiers under both global and local fairness constraints, yielding models with minimal performance decline while guaranteeing fairness. Building on the characterization of the optimal fair classifiers, we reformulate fair federated learning as a personalized cost-sensitive learning problem for in-processing and a bi-level optimization for post-processing. Theoretically, we provide convergence and generalization guarantees for FedFACT to approach the near-optimal accuracy under given fairness levels. Extensive experiments on multiple datasets across various data heterogeneity demonstrate that FedFACT consistently outperforms baselines in balancing accuracy and global-local fairness.
Authors: Adrian {\L}a\'ncucki, Konrad Staniszewski, Piotr Nawrot, Edoardo M. Ponti
Abstract: Inference-time scaling trades efficiency for increased reasoning accuracy by generating longer or more parallel sequences. However, in Transformer LLMs, generation cost is bottlenecked by the size of the key-value (KV) cache, rather than the number of generated tokens. Hence, we explore inference-time hyper-scaling: by compressing the KV cache, we can generate more tokens within the same compute budget and further improve the accuracy of scaled inference. The success of this approach, however, hinges on the ability of compression methods to preserve accuracy even at high compression ratios. To make hyper-scaling practical, we introduce Dynamic Memory Sparsification (DMS), a novel method for sparsifying KV caches that only requires 1K training steps to achieve 8$\times$ compression, while maintaining better accuracy than training-free sparse attention. Instead of prematurely discarding cached tokens, DMS delays token eviction, implicitly merging representations and preserving critical information. We demonstrate the effectiveness of inference-time hyper-scaling with DMS on multiple families of LLMs, showing that it boosts accuracy for comparable inference latency and memory load. For instance, we enhance Qwen-R1 32B by 12.0 points on AIME 24, 8.6 on GPQA, and 9.7 on LiveCodeBench on average for an equivalent number of memory reads.
Authors: Nien-Shao Wang, Duygu Nur Yaldiz, Yavuz Faruk Bakman, Sai Praneeth Karimireddy
Abstract: Conformal prediction is widely used to equip black-box machine learning models with uncertainty quantification, offering formal coverage guarantees under exchangeable data. However, these guarantees fail when faced with subpopulation shifts, where the test environment contains a different mix of subpopulations than the calibration data. In this work, we focus on unknown subpopulation shifts where we are not given group-information i.e. the subpopulation labels of datapoints have to be inferred. We propose new methods that provably adapt conformal prediction to such shifts, ensuring valid coverage without explicit knowledge of subpopulation structure. While existing methods in similar setups assume perfect subpopulation labels, our framework explicitly relaxes this requirement and characterizes conditions where formal coverage guarantees remain feasible. Further, our algorithms scale to high-dimensional settings and remain practical in realistic machine learning tasks. Extensive experiments on vision (with vision transformers) and language (with large language models) benchmarks demonstrate that our methods reliably maintain coverage and effectively control risks in scenarios where standard conformal prediction fails.
Authors: Vaggelis Dorovatas, Georgios Paraskevopoulos, Alexandros Potamianos
Abstract: Deep neural networks with short residual connections have demonstrated remarkable success across domains, but increasing depth often introduces computational redundancy without corresponding improvements in representation quality. We introduce Auto-Compressing Networks (ACNs), an architectural variant where additive long feedforward connections from each layer to the output replace traditional short residual connections. By analyzing the distinct dynamics induced by this modification, we reveal a unique property we coin as auto-compression, the ability of a network to organically compress information during training with gradient descent, through architectural design alone. Through auto-compression, information is dynamically "pushed" into early layers during training, enhancing their representational quality and revealing potential redundancy in deeper ones. We theoretically show that this property emerges from layer-wise training patterns present in ACNs, where layers are dynamically utilized during training based on task requirements. We also find that ACNs exhibit enhanced noise robustness compared to residual networks, superior performance in low-data settings, improved transfer learning capabilities, and mitigate catastrophic forgetting suggesting that they learn representations that generalize better despite using fewer parameters. Our results demonstrate up to 18% reduction in catastrophic forgetting and 30-80% architectural compression while maintaining accuracy across vision transformers, MLP-mixers, and BERT architectures. These findings establish ACNs as a practical approach to developing efficient neural architectures that automatically adapt their computational footprint to task complexity, while learning robust representations suitable for noisy real-world tasks and continual learning scenarios.
Authors: Sai Prasanna Teja Reddy Bogireddy, Abrar Majeedi, Viswanatha Reddy Gajjala, Zhuoyan Xu, Siddhant Rai, Vaishnav Potlapalli
Abstract: Automated question answering (QA) over electronic health records (EHRs) can bridge critical information gaps for clinicians and patients, yet it demands both precise evidence retrieval and faithful answer generation under limited supervision. In this work, we present Neural, the runner-up in the BioNLP 2025 ArchEHR-QA shared task on evidence-grounded clinical QA. Our proposed method decouples the task into (1) sentence-level evidence identification and (2) answer synthesis with explicit citations. For each stage, we automatically explore the prompt space with DSPy's MIPROv2 optimizer, jointly tuning instructions and few-shot demonstrations on the development set. A self-consistency voting scheme further improves evidence recall without sacrificing precision. On the hidden test set, our method attains an overall score of 51.5, placing second stage while outperforming standard zero-shot and few-shot prompting by over 20 and 10 points, respectively. These results indicate that data-driven prompt optimization is a cost-effective alternative to model fine-tuning for high-stakes clinical QA, advancing the reliability of AI assistants in healthcare.
Authors: Andrew Lowy, Daogao Liu
Abstract: Bilevel optimization, in which one optimization problem is nested inside another, underlies many machine learning applications with a hierarchical structure -- such as meta-learning and hyperparameter optimization. Such applications often involve sensitive training data, raising pressing concerns about individual privacy. Motivated by this, we study differentially private bilevel optimization. We first focus on settings where the outer-level objective is convex, and provide novel upper and lower bounds on the excess empirical risk for both pure and approximate differential privacy. These bounds are nearly tight and essentially match the optimal rates for standard single-level differentially private ERM, up to additional terms that capture the intrinsic complexity of the nested bilevel structure. We also provide population loss bounds for bilevel stochastic optimization. The bounds are achieved in polynomial time via efficient implementations of the exponential and regularized exponential mechanisms. A key technical contribution is a new method and analysis of log-concave sampling under inexact function evaluations, which may be of independent interest. In the non-convex setting, we develop novel algorithms with state-of-the-art rates for privately finding approximate stationary points. Notably, our bounds do not depend on the dimension of the inner problem.
Authors: Tara Akhound-Sadegh, Jungyoon Lee, Avishek Joey Bose, Valentin De Bortoli, Arnaud Doucet, Michael M. Bronstein, Dominique Beaini, Siamak Ravanbakhsh, Kirill Neklyudov, Alexander Tong
Abstract: Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising approach towards this challenge is the design of amortized samplers that borrow key ideas, such as probability path design, from state-of-the-art generative diffusion models. However, all existing diffusion-based samplers remain unable to draw samples from distributions at the scale of even simple molecular systems. In this paper, we propose Progressive Inference-Time Annealing (PITA), a novel framework to learn diffusion-based samplers that combines two complementary interpolation techniques: I.) Annealing of the Boltzmann distribution and II.) Diffusion smoothing. PITA trains a sequence of diffusion models from high to low temperatures by sequentially training each model at progressively higher temperatures, leveraging engineered easy access to samples of the temperature-annealed target density. In the subsequent step, PITA enables simulating the trained diffusion model to procure training samples at a lower temperature for the next diffusion model through inference-time annealing using a novel Feynman-Kac PDE combined with Sequential Monte Carlo. Empirically, PITA enables, for the first time, equilibrium sampling of N-body particle systems, Alanine Dipeptide, and tripeptides in Cartesian coordinates with dramatically lower energy function evaluations. Code available at: https://github.com/taraak/pita
Authors: John Lazarsfeld, Georgios Piliouras, Ryann Sim, Stratis Skoulakis
Abstract: This paper studies the optimistic variant of Fictitious Play for learning in two-player zero-sum games. While it is known that Optimistic FTRL -- a regularized algorithm with a bounded stepsize parameter -- obtains constant regret in this setting, we show for the first time that similar, optimal rates are also achievable without regularization: we prove for two-strategy games that Optimistic Fictitious Play (using any tiebreaking rule) obtains only constant regret, providing surprising new evidence on the ability of non-no-regret algorithms for fast learning in games. Our proof technique leverages a geometric view of Optimistic Fictitious Play in the dual space of payoff vectors, where we show a certain energy function of the iterates remains bounded over time. Additionally, we also prove a regret lower bound of $\Omega(\sqrt{T})$ for Alternating Fictitious Play. In the unregularized regime, this separates the ability of optimism and alternation in achieving $o(\sqrt{T})$ regret.
Authors: Hampus Gummesson Svensson, Ola Engkvist, Jon Paul Janet, Christian Tyrchan, Morteza Haghir Chehreghani
Abstract: In many real-world applications, evaluating the quality of instances is costly and time-consuming, e.g., human feedback and physics simulations, in contrast to proposing new instances. In particular, this is even more critical in reinforcement learning, since it relies on interactions with the environment (i.e., new instances) that must be evaluated to provide a reward signal for learning. At the same time, performing sufficient exploration is crucial in reinforcement learning to find high-rewarding solutions, meaning that the agent should observe and learn from a diverse set of experiences to find different solutions. Thus, we argue that learning from a diverse mini-batch of experiences can have a large impact on the exploration and help mitigate mode collapse.In this paper, we introduce mini-batch diversification for reinforcement learning and study this framework in the context of a real-world problem, namely, drug discovery. We extensively evaluate how our proposed framework can enhance the effectiveness of chemical exploration in de novo drug design, where finding diverse and high-quality solutions is crucial. Our experiments demonstrate that our proposed diverse mini-batch selection framework can substantially enhance the diversity of solutions while maintaining high-quality solutions. In drug discovery, such an outcome can potentially lead to fulfilling unmet medical needs faster.
Authors: Adiba Ejaz, Elias Bareinboim
Abstract: Greedy Equivalence Search (GES) is a classic score-based algorithm for causal discovery from observational data. In the sample limit, it recovers the Markov equivalence class of graphs that describe the data. Still, it faces two challenges in practice: computational cost and finite-sample accuracy. In this paper, we develop Less Greedy Equivalence Search (LGES), a variant of GES that retains its theoretical guarantees while partially addressing these limitations. LGES modifies the greedy step; rather than always applying the highest-scoring insertion, it avoids edge insertions between variables for which the score implies some conditional independence. This more targeted search yields up to a \(10\)-fold speed-up and a substantial reduction in structural error relative to GES. Moreover, LGES can guide the search using prior knowledge, and can correct this knowledge when contradicted by data. Finally, LGES can use interventional data to refine the learned observational equivalence class. We prove that LGES recovers the true equivalence class in the sample limit, even with misspecified knowledge. Experiments demonstrate that LGES outperforms GES and other baselines in speed, accuracy, and robustness to misspecified knowledge. Our code is available at https://github.com/CausalAILab/lges.
Authors: Kwan Ho Ryan Chan, Yuyan Ge, Edgar Dobriban, Hamed Hassani, Ren\'e Vidal
Abstract: A significant use case of instruction-finetuned Large Language Models (LLMs) is to solve question-answering tasks interactively. In this setting, an LLM agent is tasked with making a prediction by sequentially querying relevant information from the user, as opposed to a single-turn conversation. This paper explores sequential querying strategies that aim to minimize the expected number of queries. One such strategy is Information Pursuit (IP), a greedy algorithm that at each iteration selects the query that maximizes information gain or equivalently minimizes uncertainty. However, obtaining accurate estimates of mutual information or conditional entropy for LLMs is very difficult in practice due to over- or under-confident LLM proba- bilities, which leads to suboptimal query selection and predictive performance. To better estimate the uncertainty at each iteration, we propose Conformal Information Pursuit (C-IP), an alternative approach to sequential information gain based on conformal prediction sets. More specifically, C-IP leverages a relationship between prediction sets and conditional entropy at each iteration to estimate uncertainty based on the average size of conformal prediction sets. In contrast to conditional entropy, we find that conformal prediction sets are a distribution-free and robust method of measuring uncertainty. Experiments with 20 Questions show that C-IP obtains better predictive performance and shorter query-answer chains compared to previous approaches to IP and uncertainty-based chain-of-thought methods. Furthermore, extending to an interactive medical setting between a doctor and a patient on the MediQ dataset, C-IP achieves competitive performance with direct single-turn prediction while offering greater interpretability.
Authors: Feng Xia, Ciyuan Peng, Jing Ren, Falih Gozi Febrinanto, Renqiang Luo, Vidya Saikrishna, Shuo Yu, Xiangjie Kong
Abstract: Graph learning has rapidly evolved into a critical subfield of machine learning and artificial intelligence (AI). Its development began with early graph-theoretic methods, gaining significant momentum with the advent of graph neural networks (GNNs). Over the past decade, progress in scalable architectures, dynamic graph modeling, multimodal learning, generative AI, explainable AI (XAI), and responsible AI has broadened the applicability of graph learning to various challenging environments. Graph learning is significant due to its ability to model complex, non-Euclidean relationships that traditional machine learning struggles to capture, thus better supporting real-world applications ranging from drug discovery and fraud detection to recommender systems and scientific reasoning. However, challenges like scalability, generalization, heterogeneity, interpretability, and trustworthiness must be addressed to unlock its full potential. This survey provides a comprehensive introduction to graph learning, focusing on key dimensions including scalable, temporal, multimodal, generative, explainable, and responsible graph learning. We review state-of-the-art techniques for efficiently handling large-scale graphs, capturing dynamic temporal dependencies, integrating heterogeneous data modalities, generating novel graph samples, and enhancing interpretability to foster trust and transparency. We also explore ethical considerations, such as privacy and fairness, to ensure responsible deployment of graph learning models. Additionally, we identify and discuss emerging topics, highlighting recent integration of graph learning and other AI paradigms and offering insights into future directions. This survey serves as a valuable resource for researchers and practitioners seeking to navigate the rapidly evolving landscape of graph learning.
Authors: Dmitry Pasechnyuk-Vilensky, Martin Tak\'a\v{c}
Abstract: We develop a unified theoretical framework for neural architectures whose internal representations evolve as stationary states of dissipative Schr\"odinger-type dynamics on learned latent graphs. Each layer is defined by a fixed-point Schr\"odinger-type equation depending on a weighted Laplacian encoding latent geometry and a convex local potential. We prove existence, uniqueness, and smooth dependence of equilibria, and show that the dynamics are equivalent under the Bloch map to norm-preserving Landau--Lifshitz flows. Training over graph weights and topology is formulated as stochastic optimization on a stratified moduli space of graphs equipped with a natural K\"{a}hler--Hessian metric, ensuring convergence and differentiability across strata. We derive generalization bounds -- PAC-Bayes, stability, and Rademacher complexity -- in terms of geometric quantities such as edge count, maximal degree, and Gromov--Hausdorff distortion, establishing that sparsity and geometric regularity control capacity. Feed-forward composition of stationary layers is proven equivalent to a single global stationary diffusion on a supra-graph; backpropagation is its adjoint stationary system. Finally, directed and vector-valued extensions are represented as sheaf Laplacians with unitary connections, unifying scalar graph, directed, and sheaf-based architectures. The resulting model class provides a compact, geometrically interpretable, and analytically tractable foundation for learning latent graph geometry via fixed-point Schr\"odinger-type activations.
Authors: Saddam Hussain Khan (Artificial Intelligence Lab, Department of Computer Systems Engineering, University of Engineering,Applied Sciences)
Abstract: Rate of Penetration (ROP) prediction is critical for drilling optimization yet remains challenging due to the nonlinear, dynamic, and heterogeneous characteristics of drilling data. Conventional empirical, physics-based, and standard machine learning models rely on oversimplified assumptions or intensive feature engineering, constraining their capacity to model long-term dependencies and intricate feature interactions. To address these issues, this study presents a new deep learning Hybrid LSTM-Trans-Mixer-Att framework that first processes input data through a customized Long Short-Term Memory (LSTM) network to capture multi-scale temporal dependencies aligned with drilling cycles. Subsequently, an Enhanced Transformer encoder with drilling-specific positional encodings and real-time optimization refines the features. Concurrently, a parallel Time-Series Mixer (TS-Mixer) block introduced facilitates efficient cross-feature interaction modeling of static and categorical parameters, including lithological indices and mud properties. The feature representations extracted from the Enhanced Transformer and TS-Mixer modules are integrated through a dedicated fusion layer. Finally, an adaptive attention mechanism then dynamically assigns contextual weights to salient features, enhancing discriminative representation learning and enabling high-fidelity ROP prediction. The proposed framework combines sequential memory, static feature interactions, global context learning, and dynamic feature weighting, providing a comprehensive solution for the heterogeneous and event-driven nature of drilling dynamics. Experimental validation on real-world drilling datasets demonstrates superior performance, achieving an Rsquare of 0.9991 and a MAPE of 1.447%, significantly outperforming existing baseline and hybrid models.
Authors: Jason Hartline, Lunjia Hu, Yifan Wu
Abstract: Calibration requires that predictions are conditionally unbiased and, therefore, reliably interpretable as probabilities. A calibration measure quantifies how far a predictor is from perfect calibration. As introduced by Haghtalab et al. (2024), a calibration measure is truthful if it is minimized in expectation when a predictor outputs the ground-truth probabilities. Predicting the true probabilities guarantees perfect calibration, but in reality, when calibration is evaluated on a random sample, all known calibration measures incentivize predictors to lie in order to appear more calibrated. Such lack of truthfulness motivated Haghtalab et al. (2024) and Qiao and Zhao (2025) to construct approximately truthful calibration measures in the sequential prediction setting, but no perfectly truthful calibration measure was known to exist even in the more basic batch setting. We design a simple, perfectly and strictly truthful, sound and complete calibration measure in the batch setting: averaged two-bin calibration error (ATB). ATB is quadratically related to two existing calibration measures: the smooth calibration error smCal and the lower distance to calibration distCal. The simplicity in our definition of ATB makes it efficient and straightforward to compute, allowing us to give the first linear-time calibration testing algorithm, improving a result of Hu et al. (2024). We also introduce a general recipe for constructing truthful measures based on the variance additivity of independent random variables, which proves the truthfulness of ATB as a special case and allows us to construct other truthful calibration measures such as quantile-binned l_2-ECE.
Authors: Dianzhao Li, Ostap Okhrin
Abstract: Autonomous vehicles hold great promise for reducing traffic fatalities and improving transportation efficiency, yet their widespread adoption hinges on embedding credible and transparent ethical reasoning into routine and emergency maneuvers, particularly to protect vulnerable road users (VRUs) such as pedestrians and cyclists. Here, we present a hierarchical Safe Reinforcement Learning (Safe RL) framework that augments standard driving objectives with ethics-aware cost signals. At the decision level, a Safe RL agent is trained using a composite ethical risk cost, combining collision probability and harm severity, to generate high-level motion targets. A dynamic, risk-sensitive Prioritized Experience Replay mechanism amplifies learning from rare but critical, high-risk events. At the execution level, polynomial path planning coupled with Proportional-Integral-Derivative (PID) and Stanley controllers translates these targets into smooth, feasible trajectories, ensuring both accuracy and comfort. We train and validate our approach on closed-loop simulation environments derived from large-scale, real-world traffic datasets encompassing diverse vehicles, cyclists, and pedestrians, and demonstrate that it outperforms baseline methods in reducing risk to others while maintaining ego performance and comfort. This work provides a reproducible benchmark for Safe RL with explicitly ethics-aware objectives in human-mixed traffic scenarios. Our results highlight the potential of combining formal control theory and data-driven learning to advance ethically accountable autonomy that explicitly protects those most at risk in urban traffic environments. Across two interactive benchmarks and five random seeds, our policy decreases conflict frequency by 25-45% compared to matched task successes while maintaining comfort metrics within 5%.
Authors: \'Alvaro Guglielmin Becker, Gabriel Bauer de Oliveira, Lana Bertoldo Rossato, Anderson Rocha Tavares
Abstract: Implementing board games in code can be a time-consuming task. However, Large Language Models (LLMs) have been proven effective at generating code for domain-specific tasks with simple contextual information. We aim to investigate whether LLMs can implement digital versions of board games from rules described in natural language. This would be a step towards an LLM-assisted framework for quick board game code generation. We expect to determine the main challenges for LLMs to implement the board games, and how different approaches and models compare to one another. We task three state-of-the-art LLMs (Claude, DeepSeek and ChatGPT) with coding a selection of 12 popular and obscure games in free-form and within Boardwalk, our proposed General Game Playing API. We anonymize the games and components to avoid evoking pre-trained LLM knowledge. The implementations are tested for playability and rule compliance. We evaluate success rate and common errors across LLMs and game popularity. Our approach proves viable, with the best performing model, Claude 3.7 Sonnet, yielding 55.6\% of games without any errors. While compliance with the API increases error frequency, the severity of errors is more significantly dependent on the LLM. We outline future steps for creating a framework to integrate this process, making the elaboration of board games more accessible.
Authors: Yu Pan, Zhongze Cai, Guanting Chen, Huaiyang Zhong, Chonghuan Wang
Abstract: Direct Preference Optimization (DPO) has emerged as a simple and effective approach for aligning large language models (LLMs) with human preferences, bypassing the need for a learned reward model. Despite its growing adoption, a fundamental question remains open: what characteristics of preference data are most critical for DPO performance? In this work, we provide a systematic study of how preference data distribution influences DPO, from both theoretical and empirical perspectives. We show that the quality of chosen responses plays a dominant role in optimizing the DPO objective, while the quality of rejected responses may have relatively limited impact. Our theoretical analysis characterizes the optimal response distribution under DPO and reveals how contrastiveness between responses helps primarily by improving the chosen samples. We further study an online DPO setting and show it effectively reduces to supervised fine-tuning on the chosen responses. Extensive experiments across diverse tasks confirm our findings: improving the quality of chosen responses consistently boosts performance regardless of the quality of the rejected responses. We also investigate the benefit of mixing the on-policy data. Our results interpret the mechanism behind some widely adopted strategies and offer practical insights for constructing high-impact preference datasets for LLM alignment.
Authors: Azul Garza, Ren\'ee Rosillo
Abstract: We introduce TimeCopilot, the first open-source agentic framework for forecasting that combines multiple Time Series Foundation Models (TSFMs) with Large Language Models (LLMs) through a single unified API. TimeCopilot automates the forecasting pipeline: feature analysis, model selection, cross-validation, and forecast generation, while providing natural language explanations and supporting direct queries about the future. The framework is LLM-agnostic, compatible with both commercial and open-source models, and supports ensembles across diverse forecasting families. Results on the large-scale GIFT-Eval benchmark show that TimeCopilot achieves state-of-the-art probabilistic forecasting performance at low cost. Our framework provides a practical foundation for reproducible, explainable, and accessible agentic forecasting systems.
Authors: Xingxuan Zhang, Gang Ren, Han Yu, Hao Yuan, Hui Wang, Jiansheng Li, Jiayun Wu, Lang Mo, Li Mao, Mingchao Hao, Ningbo Dai, Renzhe Xu, Shuyang Li, Tianyang Zhang, Yue He, Yuanrui Wang, Yunjia Zhang, Zijing Xu, Dongzhe Li, Fang Gao, Hao Zou, Jiandong Liu, Jiashuo Liu, Jiawei Xu, Kaijie Cheng, Kehan Li, Linjun Zhou, Qing Li, Shaohua Fan, Xiaoyu Lin, Xinyan Han, Xuanyue Li, Yan Lu, Yuan Xue, Yuanyuan Jiang, Zimu Wang, Zhenlei Wang, Peng Cui
Abstract: We argue that progress toward general intelligence requires complementary foundation models grounded in language, the physical world, and structured data. This report presents LimiX-16M and LimiX-2M, two instantiations of our large structured-data models (LDMs). Both models treat structured data as a joint distribution over variables and missingness, thus capable of addressing a wide range of tabular tasks through query-based conditional prediction via a single model. They are pretrained using masked joint-distribution modeling with an episodic, context-conditional objective, supporting rapid, training-free adaptation at inference. We evaluate LimiX models across 11 large structured-data benchmarks with broad regimes of sample size, feature dimensionality, class number, categorical-to-numerical feature ratio, missingness, and sample-to-feature ratios. LimiX-16M consistently surpasses strong baselines, as shown in Figure 1 and Figure 2. The superiority holds across a wide range of tasks, such as classification, regression, missing value imputation, and data generation, often by substantial margins, while avoiding task-specific architectures or bespoke training per task. Notably, LimiX-2M delivers strong results under tight compute and memory budgets. We also present the first scaling law study for LDMs, revealing how data and model scaling jointly influence downstream performance and offering quantitative guidance for tabular foundation modeling. All LimiX models are publicly accessible under Apache 2.0.
Authors: \'Angel Ladr\'on, Miguel S\'anchez-Dom\'inguez, Javier Rozal\'en, Fernando R. S\'anchez, Javier de Vicente, Lucas Lacasa, Eusebio Valero, Gonzalo Rubio
Abstract: Fatigue life prediction is essential in both the design and operational phases of any aircraft, and in this sense safety in the aerospace industry requires early detection of fatigue cracks to prevent in-flight failures. Robust and precise fatigue life predictors are thus essential to ensure safety. Traditional engineering methods, while reliable, are time consuming and involve complex workflows, including steps such as conducting several Finite Element Method (FEM) simulations, deriving the expected loading spectrum, and applying cycle counting techniques like peak-valley or rainflow counting. These steps often require collaboration between multiple teams and tools, added to the computational time and effort required to achieve fatigue life predictions. Machine learning (ML) offers a promising complement to traditional fatigue life estimation methods, enabling faster iterations and generalization, providing quick estimates that guide decisions alongside conventional simulations. In this paper, we present a ML-based pipeline that aims to estimate the fatigue life of different aircraft wing locations given the flight parameters of the different missions that the aircraft will be operating throughout its operational life. We validate the pipeline in a realistic use case of fatigue life estimation, yielding accurate predictions alongside a thorough statistical validation and uncertainty quantification. Our pipeline constitutes a complement to traditional methodologies by reducing the amount of costly simulations and, thereby, lowering the required computational and human resources.
Authors: Nathan Egbuna, Saatvik Gaur, Sunishchal Dev, Ashwinee Panda, Maheep Chaudhary
Abstract: Test-time optimization remains impractical at scale due to prohibitive inference costs--techniques like iterative refinement and multi-step verification can require $10-100\times$ more compute per query than standard decoding. Latent space test-time optimization methods like LatentSeek offer a more direct approach by steering hidden representations, but still demand expensive per-query optimization loops with multiple backward passes. We propose Amortized Latent Steering (ALS), which collapses this iterative optimization into a single offline-computed vector applied at constant cost during inference. ALS computes the mean difference between hidden states from successful versus unsuccessful generations, then uses this direction to calibrate the model's hidden representations: when decoding drifts away from the success manifold, ALS nudges activations back toward it. Across GSM8K and MATH-500 benchmarks, ALS achieves $2-5\times$ speedup over iterative methods while matching or surpassing greedy Chain-of-Thought (CoT) and Self-Consistency baselines, yielding up to 101% improvement in efficiency--accuracy trade-off. These results show that much of latent optimization's benefit can be captured offline, making sophisticated reasoning techniques viable for production deployment. Code is available at https://github.com/negbuna/ALS.
Authors: Juntong Ni, Saurabh Kataria, Shengpu Tang, Carl Yang, Xiao Hu, Wei Jin
Abstract: Photoplethysmography (PPG) is widely used in wearable health monitoring, yet large PPG foundation models remain difficult to deploy on resource-limited devices. We present PPG-Distill, a knowledge distillation framework that transfers both global and local knowledge through prediction-, feature-, and patch-level distillation. PPG-Distill incorporates morphology distillation to preserve local waveform patterns and rhythm distillation to capture inter-patch temporal structures. On heart rate estimation and atrial fibrillation detection, PPG-Distill improves student performance by up to 21.8% while achieving 7X faster inference and reducing memory usage by 19X, enabling efficient PPG analysis on wearables.
Authors: Yuma Fujimoto, Kenshi Abe, Kaito Ariu
Abstract: This study raises and addresses the problem of time-delayed feedback in learning in games. Because learning in games assumes that multiple agents independently learn their strategies, a discrepancy in optimization often emerges among the agents. To overcome this discrepancy, the prediction of the future reward is incorporated into algorithms, typically known as Optimistic Follow-the-Regularized-Leader (OFTRL). However, the time delay in observing the past rewards hinders the prediction. Indeed, this study firstly proves that even a single-step delay worsens the performance of OFTRL from the aspects of social regret and convergence. This study proposes the weighted OFTRL (WOFTRL), where the prediction vector of the next reward in OFTRL is weighted $n$ times. We further capture an intuition that the optimistic weight cancels out this time delay. We prove that when the optimistic weight exceeds the time delay, our WOFTRL recovers the good performances that social regret is constant in general-sum normal-form games, and the strategies last-iterate converge to the Nash equilibrium in poly-matrix zero-sum games. The theoretical results are supported and strengthened by our experiments.
Authors: Jaeyeon Kim, Seunggeun Kim, Taekyun Lee, David Z. Pan, Hyeji Kim, Sham Kakade, Sitan Chen
Abstract: A natural desideratum for generative models is self-correction--detecting and revising low-quality tokens at inference. While Masked Diffusion Models (MDMs) have emerged as a promising approach for generative modeling in discrete spaces, their capacity for self-correction remains poorly understood. Prior attempts to incorporate self-correction into MDMs either require overhauling MDM architectures/training or rely on imprecise proxies for token quality, limiting their applicability. Motivated by this, we introduce PRISM--Plug-in Remasking for Inference-time Self-correction of Masked Diffusions--a lightweight, model-agnostic approach that applies to any pretrained MDM. Theoretically, PRISM defines a self-correction loss that provably learns per-token quality scores, without RL or a verifier. These quality scores are computed in the same forward pass with MDM and used to detect low-quality tokens. Empirically, PRISM advances MDM inference across domains and scales: Sudoku; unconditional text (170M); and code with LLaDA (8B).
Authors: Guanhua Huang, Tingqiang Xu, Mingze Wang, Qi Yi, Xue Gong, Siheng Li, Ruibin Xiong, Kejiao Li, Yuhao Jiang, Bo Zhou
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) has propelled Large Language Models in complex reasoning, yet its scalability is often hindered by a training bottleneck where performance plateaus as policy entropy collapses, signaling a loss of exploration. Previous methods typically address this by maintaining high policy entropy, yet the precise mechanisms that govern meaningful exploration have remained underexplored. Our analysis suggests that an unselective focus on entropy risks amplifying irrelevant tokens and destabilizing training. This paper investigates the exploration dynamics within RLVR and identifies a key issue: the gradual elimination of valuable low-probability exploratory tokens, which we term \textbf{\textit{reasoning sparks}}. We find that while abundant in pre-trained models, these sparks are systematically extinguished during RLVR due to over-penalization, leading to a degeneracy in exploration. To address this, we introduce Low-probability Regularization (Lp-Reg). Its core mechanism regularizes the policy towards a heuristic proxy distribution. This proxy is constructed by filtering out presumed noise tokens and re-normalizing the distribution over the remaining candidates. The result is a less-noisy proxy where the probability of \textit{reasoning sparks} is amplified, which then serves as a soft regularization target to shield these valuable tokens from elimination via KL divergence. Experiments show that Lp-Reg enables stable on-policy RL, sustaining continuous scaling across $3,000$ training steps and $81,204$ GPU-hours, where baseline entropy-control methods collapse. This sustained exploration leads to state-of-the-art performance, achieving a $60.17\%$ average accuracy on five math benchmarks, an improvement of $2.66\%$ over prior methods. Code is available at https://github.com/CarlanLark/Lp-Reg.
Authors: Jose Tupayachi, Mustafa C. Camur, Kevin Heaslip, Xueping Li
Abstract: Transportation remains a major contributor to greenhouse gas emissions, highlighting the urgency of transitioning toward sustainable alternatives such as electric vehicles (EVs). Yet, uneven spatial distribution and irregular utilization of charging infrastructure create challenges for both power grid stability and investment planning. This study introduces TW-GCN, a spatio-temporal forecasting framework that combines Graph Convolutional Networks with temporal architectures to predict EV charging demand in Tennessee, United States (U.S.). We utilize real-world traffic flows, weather conditions, and proprietary data provided by one of the largest EV infrastructure company in the U.S. to capture both spatial dependencies and temporal dynamics. Extensive experiments across varying lag horizons, clustering strategies, and sequence lengths reveal that mid-horizon (3-hour) forecasts achieve the best balance between responsiveness and stability, with 1DCNN consistently outperforming other temporal models. Regional analysis shows disparities in predictive accuracy across East, Middle, and West Tennessee, reflecting how station density, population, and local demand variability shape model performance. The proposed TW-GCN framework advances the integration of data-driven intelligence into EV infrastructure planning, supporting both sustainable mobility transitions and resilient grid management.
Authors: Jiahui Hong, Siqing Li, Muqing Jian, Luming Yang
Abstract: Existing EEG recognition models suffer from poor cross-paradigm generalization due to dataset-specific constraints and individual variability. To overcome these limitations, we propose BITE (Bidirectional Time-Freq Pyramid Network), an end-to-end unified architecture featuring robust multistream synergy, pyramid time-frequency attention (PTFA), and bidirectional adaptive convolutions. The framework uniquely integrates: 1) Aligned time-frequency streams maintaining temporal synchronization with STFT for bidirectional modeling, 2) PTFA-based multi-scale feature enhancement amplifying critical neural patterns, 3) BiTCN with learnable fusion capturing forward/backward neural dynamics. Demonstrating enhanced robustness, BITE achieves state-of-the-art performance across four divergent paradigms (BCICIV-2A/2B, HGD, SD-SSVEP), excelling in both within-subject accuracy and cross-subject generalization. As a unified architecture, it combines robust performance across both MI and SSVEP tasks with exceptional computational efficiency. Our work validates that paradigm-aligned spectral-temporal processing is essential for reliable BCI systems. Just as its name suggests, BITE "takes a bite out of EEG." The source code is available at https://github.com/cindy-hong/BiteEEG.
Authors: Amir Reza Mirzaei, Yuqiao Wen, Yanshuai Cao, Lili Mou
Abstract: Low-Rank Adaptation (LoRA) has become a popular technique for parameter-efficient fine-tuning of large language models (LLMs). In many real-world scenarios, multiple adapters are loaded simultaneously to enable LLM customization for personalized user experiences or to support a diverse range of tasks. Although each adapter is lightweight in isolation, their aggregate cost becomes substantial at scale. To address this, we propose LoRAQuant, a mixed-precision post-training quantization method tailored to LoRA. Specifically, LoRAQuant reparameterizes each adapter by singular value decomposition (SVD) to concentrate the most important information into specific rows and columns. This makes it possible to quantize the important components to higher precision, while quantizing the rest to ultra-low bitwidth. We conduct comprehensive experiments with LLaMA 2-7B, LLaMA 2-13B, and Mistral 7B models on mathematical reasoning, coding, and summarization tasks. Results show that our LoRAQuant uses significantly lower bits than other quantization methods, but achieves comparable or even higher performance.
Authors: Bozhi You, Irene Wang, Zelal Su Mustafaoglu, Abhinav Jangda, Ang\'elica Moreira, Roshan Dathathri, Divya Mahajan, Keshav Pingali
Abstract: Attention is a fundamental building block of large language models (LLMs), so there have been many efforts to implement it efficiently. For example, FlashAttention leverages tiling and kernel fusion to optimize attention. Recently, a number of variants of attention have been introduced to enhance model quality or efficiency. Supporting them efficiently remains difficult since they usually require specialized kernels or hand-tuned implementations. FlexAttention recently addressed part of this gap by using static programming templates to support FlashAttention-like kernels for a subset of attention variants. In this paper, we introduce Flashlight, a compiler-native framework within the PyTorch ecosystem that automatically generates fused, FlashAttention-style kernels for arbitrary attention-based programs, without relying on static templates or predefined kernel specializations. Flashlight leverages PyTorch's compilation workflow to fuse and tile attention computations transparently, enabling efficient execution for diverse attention patterns. Not only does it support all variants expressible in the FlexAttention model but it also handles more general, data-dependent attention formulations that are beyond the capabilities of FlexAttention. Our results show that Flashlight produces kernels with competitive or superior performance to FlexAttention, while offering the flexibility of native PyTorch code, enabling developers to rapidly explore new attention models without sacrificing performance.
Authors: Jonghae Park, Daesol Cho, Jusuk Lee, Dongseok Shim, Inkyu Jang, H. Jin Kim
Abstract: Unsupervised skill discovery in reinforcement learning (RL) aims to learn diverse behaviors without relying on external rewards. However, current methods often overlook the periodic nature of learned skills, focusing instead on increasing the mutual dependence between states and skills or maximizing the distance traveled in latent space. Considering that many robotic tasks - particularly those involving locomotion - require periodic behaviors across varying timescales, the ability to discover diverse periodic skills is essential. Motivated by this, we propose Periodic Skill Discovery (PSD), a framework that discovers periodic behaviors in an unsupervised manner. The key idea of PSD is to train an encoder that maps states to a circular latent space, thereby naturally encoding periodicity in the latent representation. By capturing temporal distance, PSD can effectively learn skills with diverse periods in complex robotic tasks, even with pixel-based observations. We further show that these learned skills achieve high performance on downstream tasks such as hurdling. Moreover, integrating PSD with an existing skill discovery method offers more diverse behaviors, thus broadening the agent's repertoire. Our code and demos are available at https://jonghaepark.github.io/psd/
Authors: NVIDIA, :, Amala Sanjay Deshmukh, Kateryna Chumachenko, Tuomas Rintamaki, Matthieu Le, Tyler Poon, Danial Mohseni Taheri, Ilia Karmanov, Guilin Liu, Jarno Seppanen, Guo Chen, Karan Sapra, Zhiding Yu, Adi Renduchintala, Charles Wang, Peter Jin, Arushi Goel, Mike Ranzinger, Lukas Voegtle, Philipp Fischer, Timo Roman, Wei Ping, Boxin Wang, Zhuolin Yang, Nayeon Lee, Shaokun Zhang, Fuxiao Liu, Zhiqi Li, Di Zhang, Greg Heinrich, Hongxu Yin, Song Han, Pavlo Molchanov, Parth Mannan, Yao Xu, Jane Polak Scowcroft, Tom Balough, Subhashree Radhakrishnan, Paris Zhang, Sean Cha, Ratnesh Kumar, Zaid Pervaiz Bhat, Jian Zhang, Darragh Hanley, Pritam Biswas, Jesse Oliver, Kevin Vasques, Roger Waleffe, Duncan Riach, Oluwatobi Olabiyi, Ameya Sunil Mahabaleshwarkar, Bilal Kartal, Pritam Gundecha, Khanh Nguyen, Alexandre Milesi, Eugene Khvedchenia, Ran Zilberstein, Ofri Masad, Natan Bagrov, Nave Assaf, Tomer Asida, Daniel Afrimi, Amit Zuker, Netanel Haber, Zhiyu Cheng, Jingyu Xin, Di Wu, Nik Spirin, Maryam Moosaei, Roman Ageev, Vanshil Atul Shah, Yuting Wu, Daniel Korzekwa, Unnikrishnan Kizhakkemadam Sreekumar, Wanli Jiang, Padmavathy Subramanian, Alejandra Rico, Sandip Bhaskar, Saeid Motiian, Kedi Wu, Annie Surla, Chia-Chih Chen, Hayden Wolff, Matthew Feinberg, Melissa Corpuz, Marek Wawrzos, Eileen Long, Aastha Jhunjhunwala, Paul Hendricks, Farzan Memarian, Benika Hall, Xin-Yu Wang, David Mosallanezhad, Soumye Singhal, Luis Vega, Katherine Cheung, Krzysztof Pawelec, Michael Evans, Katherine Luna, Jie Lou, Erick Galinkin, Akshay Hazare, Kaustubh Purandare, Ann Guan, Anna Warno, Chen Cui, Yoshi Suhara, Shibani Likhite, Seph Mard, Meredith Price, Laya Sleiman, Saori Kaji, Udi Karpas, Kari Briski, Joey Conway, Michael Lightstone, Jan Kautz, Mohammad Shoeybi, Mostofa Patwary, Jonathen Cohen, Oleksii Kuchaiev, Andrew Tao, Bryan Catanzaro
Abstract: We introduce Nemotron Nano V2 VL, the latest model of the Nemotron vision-language series designed for strong real-world document understanding, long video comprehension, and reasoning tasks. Nemotron Nano V2 VL delivers significant improvements over our previous model, Llama-3.1-Nemotron-Nano-VL-8B, across all vision and text domains through major enhancements in model architecture, datasets, and training recipes. Nemotron Nano V2 VL builds on Nemotron Nano V2, a hybrid Mamba-Transformer LLM, and innovative token reduction techniques to achieve higher inference throughput in long document and video scenarios. We are releasing model checkpoints in BF16, FP8, and FP4 formats and sharing large parts of our datasets, recipes and training code.
Authors: Laurits Fredsgaard, Mikkel N. Schmidt
Abstract: Deep ensembles are a powerful tool in machine learning, improving both model performance and uncertainty calibration. While ensembles are typically formed by training and tuning models individually, evidence suggests that jointly tuning the ensemble can lead to better performance. This paper investigates the impact of jointly tuning weight decay, temperature scaling, and early stopping on both predictive performance and uncertainty quantification. Additionally, we propose a partially overlapping holdout strategy as a practical compromise between enabling joint evaluation and maximizing the use of data for training. Our results demonstrate that jointly tuning the ensemble generally matches or improves performance, with significant variation in effect size across different tasks and metrics. We highlight the trade-offs between individual and joint optimization in deep ensemble training, with the overlapping holdout strategy offering an attractive practical solution. We believe our findings provide valuable insights and guidance for practitioners looking to optimize deep ensemble models. Code is available at: https://github.com/lauritsf/ensemble-optimality-gap
Authors: Masahiro Kato, Akari Ohda
Abstract: Synthetic Control Methods (SCMs) have become a fundamental tool for comparative case studies. The core idea behind SCMs is to estimate treatment effects by predicting counterfactual outcomes for a treated unit using a weighted combination of observed outcomes from untreated units. The accuracy of these predictions is crucial for evaluating the treatment effect of a policy intervention. Subsequent research has therefore focused on estimating SC weights. In this study, we highlight a key endogeneity issue in existing SCMs-namely, the correlation between the outcomes of untreated units and the error term of the synthetic control, which leads to bias in both counterfactual outcome prediction and treatment effect estimation. To address this issue, we propose a novel SCM based on moment matching, assuming that the outcome distribution of the treated unit can be approximated by a weighted mixture of the distributions of untreated units. Under this assumption, we estimate SC weights by matching the moments of the treated outcomes with the weighted sum of the moments of the untreated outcomes. Our method offers three advantages: first, under the mixture model assumption, our estimator is asymptotically unbiased; second, this asymptotic unbiasedness reduces the mean squared error in counterfactual predictions; and third, our method provides full distributions of the treatment effect rather than just expected values, thereby broadening the applicability of SCMs. Finally, we present experimental results that demonstrate the effectiveness of our approach.
Authors: Yunbum Kook, Santosh S. Vempala, Matthew S. Zhang
Abstract: We present a new random walk for uniformly sampling high-dimensional convex bodies. It achieves state-of-the-art runtime complexity with stronger guarantees on the output than previously known, namely in R\'enyi divergence (which implies TV, $\mathcal{W}_2$, KL, $\chi^2$). The proof departs from known approaches for polytime algorithms for the problem -- we utilize a stochastic diffusion perspective to show contraction to the target distribution with the rate of convergence determined by functional isoperimetric constants of the target distribution.
Authors: Donsub Rim, Gerrit Welper
Abstract: We construct a new representation of entropy solutions to nonlinear scalar conservation laws with a smooth convex flux function in a single spatial dimension. The representation is a generalization of the method of characteristics and posseses a compositional form. While it is a nonlinear representation, the embedded dynamics of the solution in the time variable is linear. This representation is then discretized as a manifold of implicit neural representations where the feedforward neural network architecture has a low rank structure. Finally, we show that the low rank neural representation with a fixed number of layers and a small number of coefficients can approximate any entropy solution regardless of the complexity of the shock topology, while retaining the linearity of the embedded dynamics.
Authors: Karla Pizzi, Mat\'ias Pizarro, Asja Fischer
Abstract: In this study, we investigate whether noise-augmented training can concurrently improve adversarial robustness in automatic speech recognition (ASR) systems. We conduct a comparative analysis of the adversarial robustness of four different ASR architectures, each trained under three different augmentation conditions: (1) background noise, speed variations, and reverberations; (2) speed variations only; (3) no data augmentation. We then evaluate the robustness of all resulting models against attacks with white-box or black-box adversarial examples. Our results demonstrate that noise augmentation not only enhances model performance on noisy speech but also improves the model's robustness to adversarial attacks.
Authors: Vincent Guan, Joseph Janssen, Hossein Rahmani, Andrew Warren, Stephen Zhang, Elina Robeva, Geoffrey Schiebinger
Abstract: Stochastic differential equations (SDEs) are a fundamental tool for modelling dynamic processes, including gene regulatory networks (GRNs), contaminant transport, financial markets, and image generation. However, learning the underlying SDE from data is a challenging task, especially if individual trajectories are not observable. Motivated by burgeoning research in single-cell datasets, we present the first comprehensive approach for jointly identifying the drift and diffusion of an SDE from its temporal marginals. Assuming linear drift and additive diffusion, we prove that these parameters are identifiable from marginals if and only if the initial distribution lacks any generalized rotational symmetries. We further prove that the causal graph of any SDE with additive diffusion can be recovered from the SDE parameters. To complement this theory, we adapt entropy-regularized optimal transport to handle anisotropic diffusion, and introduce APPEX (Alternating Projection Parameter Estimation from $X_0$), an iterative algorithm designed to estimate the drift, diffusion, and causal graph of an additive noise SDE, solely from temporal marginals. We show that APPEX iteratively decreases Kullback-Leibler divergence to the true solution, and demonstrate its effectiveness on simulated data from linear additive noise SDEs.
Authors: Yirong Zeng, Xiao Ding, Yuxian Wang, Weiwen Liu, Wu Ning, Yutai Hou, Xu Huang, Duyu Tang, Dandan Tu, Bing Qin, Ting Liu
Abstract: Augmenting large language models (LLMs) with external tools is a promising approach to enhance their capabilities, especially for complex tasks. Synthesizing tool-use data through real-world simulations is an effective way to achieve this. However, our investigation reveals that training gains significantly decay as synthetic data increases. The model struggles to benefit from additional synthetic data, which fails to endow it with advanced tool-use capabilities in complex scenarios Moreover, we discovered that the above limitation usually manifests as a fragment deficiency (i.e., parameter errors) in response. To this end, we propose an iterative reinforced fine-tuning strategy designed to alleviate this limitation. This strategy involves: (1) enhancing the diversity of response for synthetic data through path exploration of Monte Carlo Tree Search. (2) iteratively pinpointing the model's deficiency by constructing fine-grained preference pairs, and then improving it by preference optimization algorithms for targeted improvement. The experiments show that our method achieves 13.11% better performance than the same-size base model. It achieves an improvement of 6.5% in complex scenarios compared to the baseline, and it also outperforms larger open-source and closed-source models.
Authors: Omar Naim, Jerome Bolte, Nicholas Asher
Abstract: Our paper challenges claims from prior research that transformer-based models, when learning in context, implicitly implement standard learning algorithms. We present empirical evidence inconsistent with this view and provide a mathematical analysis demonstrating that transformers cannot achieve general predictive accuracy due to inherent architectural limitations.
Authors: Sida Li, Nikolaos Ignatiadis
Abstract: Prediction-Powered Inference (PPI) is a powerful framework for enhancing statistical estimates by combining limited gold-standard data with machine learning (ML) predictions. While prior work has demonstrated PPI's benefits for individual statistical problems, modern applications require answering numerous parallel statistical questions. We introduce Prediction-Powered Adaptive Shrinkage (PAS), a method that bridges PPI with empirical Bayes shrinkage to improve the estimation of multiple means. PAS debiases noisy ML predictions within each task and then borrows strength across tasks by using those same predictions as a reference point for shrinkage. The amount of shrinkage is determined by minimizing an unbiased estimate of risk, and we prove that this tuning strategy is asymptotically optimal. Experiments on both synthetic and real-world datasets show that PAS adapts to the reliability of the ML predictions and outperforms traditional and modern baselines in large-scale applications.
Authors: Marco Arazzi, Vignesh Kumar Kembu, Antonino Nocera, Vinod P
Abstract: Large Language Models are fundamental actors in the modern IT landscape dominated by AI solutions. However, security threats associated with them might prevent their reliable adoption in critical application scenarios such as government organizations and medical institutions. For this reason, commercial LLMs typically undergo a sophisticated censoring mechanism to eliminate any harmful output they could possibly produce. These mechanisms maintain the integrity of LLM alignment by guaranteeing that the models respond safely and ethically. In response to this, attacks on LLMs are a significant threat to such protections, and many previous approaches have already demonstrated their effectiveness across diverse domains. Existing LLM attacks mostly adopt a generate-and-test strategy to craft malicious input. To improve the comprehension of censoring mechanisms and design a targeted attack, we propose an Explainable-AI solution that comparatively analyzes the behavior of censored and uncensored models to derive unique exploitable alignment patterns. Then, we propose XBreaking, a novel approach that exploits these unique patterns to break the security and alignment constraints of LLMs by targeted noise injection. Our thorough experimental campaign returns important insights about the censoring mechanisms and demonstrates the effectiveness and performance of our approach.
Authors: Ziming Liu, Bryan Liu, Alvaro Valcarce, Xiaoli Chu
Abstract: Integrating Large AI Models (LAMs) into 6G mobile networks is a key enabler of the AI-Native Air Interface (AI-AI), where protocol intelligence must scale beyond handcrafted logic. This paper presents, to our knowledge, the first standards-compliant emulation of the Radio Resource Control (RRC) layer using a decoder-only LAM (LLAMA-class) fine-tuned with Low-Rank Adaptation (LoRA) on a multi-vendor corpus of real-world traces spanning both 5G and 4G systems. We treat RRC as a domain-specific language and construct a segmentation-safe, question--answer (Question-and-Answer (QA)) dataset that preserves Abstract Syntax Notation (ASN.1) structure through linearization prior to Byte Pair Encoding (BPE) tokenization. The proposed approach combines parameter-efficient adaptation with schema-bounded prompting to ensure syntactic and procedural fidelity. Evaluation introduces a standards-aware triad -- ASN.1 conformance, field-level coverage analysis, and uplink-to-downlink state-machine checks -- alongside semantic similarity and latency profiling across 120 configurations. On 30k 5G request--response pairs plus an additional 4.8k QA turns from 4G sessions, our 8B model achieves a median cosine similarity of 0.97, a 61% relative gain over a zero-shot baseline, while sustaining high conformance rates. These results demonstrate that LAMs, when augmented with protocol-aware reasoning, can directly orchestrate control-plane procedures, laying the foundation for the future Artificial Intelligence (AI)-native Radio Access Network (RAN).
Authors: Deepak Pandita, Tharindu Cyril Weerasooriya, Ankit Parag Shah, Isabelle Diana May-Xin Ng, Christopher M. Homan, Wei Wei
Abstract: Agentic workflows, where multiple AI agents collaborate to accomplish complex tasks like reasoning or planning, play a substantial role in many cutting-edge commercial applications, and continue to fascinate researchers across fields for their potential to accomplish expensive, complex tasks that, until recently, only humans have been trusted to do. These workflows depend critically on the prompts used to provide the roles models play in such workflows. Poorly designed prompts that fail even slightly to guide individual agents can lead to sub-optimal performance that may snowball within a system of agents, limiting their reliability and scalability. To address this important problem of inference-time prompt optimization, we introduce ProRefine, an innovative inference-time optimization method that uses an agentic loop of LLMs to generate and apply textual feedback. ProRefine dynamically refines prompts for multi-step reasoning tasks without additional training or ground truth labels. Evaluated on five benchmark mathematical reasoning datasets, ProRefine significantly surpasses zero-shot Chain-of-Thought baselines by 3 to 37 percentage points. This approach not only boosts accuracy but also allows smaller models to approach the performance of their larger counterparts. This highlights its potential for building more cost-effective and powerful hybrid AI systems, thereby democratizing access to high-performing AI.
Authors: Avery Hee-Woon Ryoo, Nanda H. Krishna, Ximeng Mao, Mehdi Azabou, Eva L. Dyer, Matthew G. Perich, Guillaume Lajoie
Abstract: Real-time decoding of neural activity is central to neuroscience and neurotechnology applications, from closed-loop experiments to brain-computer interfaces, where models are subject to strict latency constraints. Traditional methods, including simple recurrent neural networks, are fast and lightweight but often struggle to generalize to unseen data. In contrast, recent Transformer-based approaches leverage large-scale pretraining for strong generalization performance, but typically have much larger computational requirements and are not always suitable for low-resource or real-time settings. To address these shortcomings, we present POSSM, a novel hybrid architecture that combines individual spike tokenization via a cross-attention module with a recurrent state-space model (SSM) backbone to enable (1) fast and causal online prediction on neural activity and (2) efficient generalization to new sessions, individuals, and tasks through multi-dataset pretraining. We evaluate POSSM's decoding performance and inference speed on intracortical decoding of monkey motor tasks, and show that it extends to clinical applications, namely handwriting and speech decoding in human subjects. Notably, we demonstrate that pretraining on monkey motor-cortical recordings improves decoding performance on the human handwriting task, highlighting the exciting potential for cross-species transfer. In all of these tasks, we find that POSSM achieves decoding accuracy comparable to state-of-the-art Transformers, at a fraction of the inference cost (up to 9x faster on GPU). These results suggest that hybrid SSMs are a promising approach to bridging the gap between accuracy, inference speed, and generalization when training neural decoders for real-time, closed-loop applications.
Authors: Young-Jin Park, Kristjan Greenewald, Kaveh Alim, Hao Wang, Navid Azizan
Abstract: Process reward models (PRMs) play a central role in guiding inference-time scaling algorithms for large language models (LLMs). However, we observe that even state-of-the-art PRMs can be poorly calibrated. Specifically, they tend to overestimate the success probability that a partial reasoning step will lead to a correct final answer, particularly when smaller LLMs are used to complete the reasoning trajectory. To address this, we present a calibration approach -- performed via quantile regression -- that adjusts PRM outputs to better align with true success probabilities. Leveraging these calibrated success estimates and their associated confidence bounds, we introduce an \emph{instance-adaptive scaling} (IAS) framework that dynamically adjusts the compute budget based on the estimated likelihood that a partial reasoning trajectory will yield a correct final answer. Unlike conventional methods that allocate a fixed number of reasoning trajectories per query, this approach adapts to each instance and reasoning step when using our calibrated PRMs. Experiments on mathematical reasoning benchmarks show that (i) our PRM calibration method achieves small calibration error, outperforming the baseline methods, (ii) calibration is crucial for enabling effective IAS, and (iii) the proposed IAS strategy reduces inference costs while maintaining final answer accuracy, utilizing less compute on more confident problems as desired.
Authors: Gunnar K\"onig, Hidde Fokkema, Timo Freiesleben, Celestine Mendler-D\"unner, Ulrike von Luxburg
Abstract: When applicants get rejected by an algorithmic decision system, recourse explanations provide actionable suggestions for how to change their input features to get a positive evaluation. A crucial yet overlooked phenomenon is that recourse explanations are performative: When many applicants act according to their recommendations, their collective behavior may change statistical regularities in the data and, once the model is refitted, also the decision boundary. Consequently, the recourse algorithm may render its own recommendations invalid, such that applicants who make the effort of implementing their recommendations may be rejected again when they reapply. In this work, we formally characterize the conditions under which recourse explanations remain valid under performativity. A key finding is that recourse actions may become invalid if they are influenced by or if they intervene on non-causal variables. Based on our analysis, we caution against the use of standard counterfactual explanations and causal recourse methods, and instead advocate for recourse methods that recommend actions exclusively on causal variables.
Authors: Tom Szwagier, Pierre-Alexandre Mattei, Charles Bouveyron, Xavier Pennec
Abstract: Gaussian mixture models (GMMs) are ubiquitous in statistical learning, particularly for unsupervised problems. While full GMMs suffer from the overparameterization of their covariance matrices in high-dimensional spaces, spherical GMMs (with isotropic covariance matrices) certainly lack flexibility to fit certain anisotropic distributions. Connecting these two extremes, we introduce a new family of parsimonious GMMs with piecewise-constant covariance eigenvalue profiles. These extend several low-rank models like the celebrated mixtures of probabilistic principal component analyzers (MPPCA), by enabling any possible sequence of eigenvalue multiplicities. If the latter are prespecified, then we can naturally derive an expectation-maximization (EM) algorithm to learn the mixture parameters. Otherwise, to address the notoriously-challenging issue of jointly learning the mixture parameters and hyperparameters, we propose a componentwise penalized EM algorithm, whose monotonicity is proven. We show the superior likelihood-parsimony tradeoffs achieved by our models on a variety of unsupervised experiments: density fitting, clustering and single-image denoising.
Authors: Jikai Jin, Lester Mackey, Vasilis Syrgkanis
Abstract: Structure-agnostic causal inference studies how well one can estimate a treatment effect given black-box machine learning estimates of nuisance functions (like the impact of confounders on treatment and outcomes). Here, we find that the answer depends in a surprising way on the distribution of the treatment noise. Focusing on the partially linear model of \citet{robinson1988root}, we first show that the widely adopted double machine learning (DML) estimator is minimax rate-optimal for Gaussian treatment noise, resolving an open problem of \citet{mackey2018orthogonal}. Meanwhile, for independent non-Gaussian treatment noise, we show that DML is always suboptimal by constructing new practical procedures with higher-order robustness to nuisance errors. These \emph{ACE} procedures use structure-agnostic cumulant estimators to achieve $r$-th order insensitivity to nuisance errors whenever the $(r+1)$-st treatment cumulant is non-zero. We complement these core results with novel minimax guarantees for binary treatments in the partially linear model. Finally, using synthetic demand estimation experiments, we demonstrate the practical benefits of our higher-order robust estimators.
Authors: Rashika Raina, Nidhi Simmons, David E. Simmons, Michel Daoud Yacoub, Trung Q. Duong
Abstract: In next-generation communications and networks, machine learning (ML) models are expected to deliver not only accurate predictions but also well-calibrated confidence scores that reflect the true likelihood of correct decisions. This paper studies the calibration performance of an ML-based outage predictor within a single-user, multi-resource allocation framework. We first establish key theoretical properties of this system's outage probability (OP) under perfect calibration. Importantly, we show that as the number of resources grows, the OP of a perfectly calibrated predictor approaches the expected output conditioned on it being below the classification threshold. In contrast, when only one resource is available, the system's OP equals the model's overall expected output. We then derive the OP conditions for a perfectly calibrated predictor. These findings guide the choice of the classification threshold to achieve a desired OP, helping system designers meet specific reliability requirements. We also demonstrate that post-processing calibration cannot improve the system's minimum achievable OP, as it does not introduce new information about future channel states. Additionally, we show that well-calibrated models are part of a broader class of predictors that necessarily improve OP. In particular, we establish a monotonicity condition that the accuracy-confidence function must satisfy for such improvement to occur. To demonstrate these theoretical properties, we conduct a rigorous simulation-based analysis using post-processing calibration techniques: Platt scaling and isotonic regression. As part of this framework, the predictor is trained using an outage loss function specifically designed for this system. Furthermore, this analysis is performed on Rayleigh fading channels with temporal correlation captured by Clarke's 2D model, which accounts for receiver mobility.
Authors: Jonathan R. Landers
Abstract: This work advances distribution recovery from sparse data and ensemble classification through three main contributions. First, we introduce a closed-form estimator that reconstructs scaled beta distributions from limited statistics (minimum, maximum, mean, and median) via composite quantile and moment matching. The recovered parameters $(\alpha,\beta)$, when used as features in Random Forest classifiers, improve pairwise classification on time-series snapshots, validating the fidelity of the recovered distributions. Second, we establish a link between classification accuracy and distributional closeness by deriving error bounds that constrain total variation distance and Jensen-Shannon divergence, the latter exhibiting quadratic convergence. Third, we show that zero-variance features act as an implicit regularizer, increasing selection probability for mid-ranked predictors and producing deeper, more varied trees. A SeatGeek pricing dataset serves as the primary application, illustrating distributional recovery and event-level classification while situating these methods within the structure and dynamics of the secondary ticket marketplace. The UCI handwritten digits dataset confirms the broader regularization effect. Overall, the study outlines a practical route from sparse distributional snapshots to closed-form estimation and improved ensemble accuracy, with reliability enhanced through implicit regularization.
Authors: Zhongang Cai, Yubo Wang, Qingping Sun, Ruisi Wang, Chenyang Gu, Wanqi Yin, Zhiqian Lin, Zhitao Yang, Chen Wei, Oscar Qian, Hui En Pang, Xuanke Shi, Kewang Deng, Xiaoyang Han, Zukai Chen, Jiaqi Li, Xiangyu Fan, Hanming Deng, Lewei Lu, Bo Li, Ziwei Liu, Quan Wang, Dahua Lin, Lei Yang
Abstract: Multimodal models have achieved remarkable progress in recent years. Nevertheless, they continue to exhibit notable limitations in spatial understanding and reasoning, the very capability that anchors artificial general intelligence in the physical world. With the recent release of GPT-5, allegedly the most powerful AI model to date, it is timely to examine where the leading models (GPT, Gemini, Grok, Seed, Qwen, and Intern) stand on the path toward spatial intelligence. We thus propose EASI for holistic Evaluation of multimodAl LLMs on Spatial Intelligence. EASI conceptualizes a comprehensive taxonomy of spatial tasks that unifies existing benchmarks and a standardized protocol for the fair evaluation of state-of-the-art proprietary and open-source models. In this report, we conduct the study across eight key benchmarks, at a cost exceeding ten billion total tokens. Our empirical study then reveals that (1) GPT-5 demonstrates unprecedented strength in spatial intelligence (SI), yet (2) still falls short of human performance significantly across a broad spectrum of SI-tasks. Moreover, we (3) show that SI-tasks expose greater model capability deficiency than non-SI tasks, to the extent that (4) proprietary models do not exhibit a decisive advantage when facing the most difficult ones. In addition, we conduct a qualitative evaluation across a diverse set of scenarios that are intuitive for humans, yet fail even the most advanced multimodal models.
Authors: Alexandra Carpentier, Christophe Giraud, Nicolas Verzelen
Abstract: Predictions from statistical physics postulate that recovery of the communities in Stochastic Block Model (SBM) is possible in polynomial time above, and only above, the Kesten-Stigum (KS) threshold. This conjecture has given rise to a rich literature, proving that non-trivial community recovery is indeed possible in SBM above the KS threshold, as long as the number $K$ of communities remains smaller than $\sqrt{n}$, where $n$ is the number of nodes in the observed graph. Failure of low-degree polynomials below the KS threshold was also proven when $K=o(\sqrt{n})$. When $K\geq \sqrt{n}$, Chin et al.(2025) recently prove that, in a sparse regime, community recovery in polynomial time is possible below the KS threshold by counting non-backtracking paths. This breakthrough result lead them to postulate a new threshold for the many communities regime $K\geq \sqrt{n}$. In this work, we provide evidences that confirm their conjecture for $K\geq \sqrt{n}$: 1- We prove that, for any density of the graph, low-degree polynomials fail to recover communities below the threshold postulated by Chin et al.(2025); 2- We prove that community recovery is possible in polynomial time above the postulated threshold, not only in the sparse regime of~Chin et al., but also in some (but not all) moderately sparse regimes by essentially by counting occurrences of cliques or self-avoiding paths of suitable size in the observed graph. In addition, we propose a detailed conjecture regarding the structure of motifs that are optimal in sparsity regimes not covered by cliques or self-avoiding paths counting. In particular, counting self-avoiding paths of length $\log(n)$--which is closely related to spectral algorithms based on the Non-Backtracking operator--is optimal only in the sparse regime. Other motif counts--unrelated to spectral properties--should be considered in denser regimes.
Authors: Dong-Kyum Kim, Minsung Kim, Jea Kwon, Nakyeong Yang, Meeyoung Cha
Abstract: The reversal curse -- a language model's (LM) inability to infer an unseen fact ``B is A'' from a learned fact ``A is B'' -- is widely considered a fundamental limitation. We show that this is not an inherent failure but an artifact of how models encode knowledge. By training LMs from scratch on a synthetic dataset of relational knowledge graphs, we demonstrate that bilinear relational structure emerges in their hidden representations. This structure substantially alleviates the reversal curse, enabling LMs to infer unseen reverse facts. Crucially, we also find that this bilinear structure plays a key role in consistent model editing. When a fact is updated in a LM with this structure, the edit correctly propagates to its reverse and other logically dependent facts. In contrast, models lacking this representation not only suffer from the reversal curse but also fail to generalize edits, further introducing logical inconsistencies. Our results establish that training on a relational knowledge dataset induces the emergence of bilinear internal representations, which in turn enable LMs to behave in a logically consistent manner after editing. This implies that the success of model editing depends critically not just on editing algorithms but on the underlying representational geometry of the knowledge being modified.
Authors: Erjia Xiao, Lingfeng Zhang, Yingbo Tang, Hao Cheng, Renjing Xu, Wenbo Ding, Lei Zhou, Long Chen, Hangjun Ye, Xiaoshuai Hao
Abstract: In this report, we describe the technical details of our submission to the IROS 2025 RoboSense Challenge Social Navigation Track. This track focuses on developing RGBD-based perception and navigation systems that enable autonomous agents to navigate safely, efficiently, and socially compliantly in dynamic human-populated indoor environments. The challenge requires agents to operate from an egocentric perspective using only onboard sensors including RGB-D observations and odometry, without access to global maps or privileged information, while maintaining social norm compliance such as safe distances and collision avoidance. Building upon the Falcon model, we introduce a Proactive Risk Perception Module to enhance social navigation performance. Our approach augments Falcon with collision risk understanding that learns to predict distance-based collision risk scores for surrounding humans, which enables the agent to develop more robust spatial awareness and proactive collision avoidance behaviors. The evaluation on the Social-HM3D benchmark demonstrates that our method improves the agent's ability to maintain personal space compliance while navigating toward goals in crowded indoor scenes with dynamic human agents, achieving 2nd place among 16 participating teams in the challenge.
Authors: Bo Liang, Hanlin Song, Chang Liu, Tianyu Zhao, Yuxiang Xu, Zihao Xiao, Manjia Liang, Minghui Du, Wei-Liang Qian, Li-e Qiang, Peng Xu, Ziren Luo
Abstract: In this work, we propose a new flow-matching Markov chain Monte Carlo (FM-MCMC) algorithm for estimating the orbital parameters of exoplanetary systems, especially for those only one exoplanet is involved. Compared to traditional methods that rely on random sampling within the Bayesian framework, our approach first leverages flow matching posterior estimation (FMPE) to efficiently constrain the prior range of physical parameters, and then employs MCMC to accurately infer the posterior distribution. For example, in the orbital parameter inference of beta Pictoris b, our model achieved a substantial speed-up while maintaining comparable accuracy-running 77.8 times faster than Parallel Tempered MCMC (PTMCMC) and 365.4 times faster than nested sampling. Moreover, our FM-MCMC method also attained the highest average log-likelihood among all approaches, demonstrating its superior sampling efficiency and accuracy. This highlights the scalability and efficiency of our approach, making it well-suited for processing the massive datasets expected from future exoplanet surveys. Beyond astrophysics, our methodology establishes a versatile paradigm for synergizing deep generative models with traditional sampling, which can be adopted to tackle complex inference problems in other fields, such as cosmology, biomedical imaging, and particle physics.
Authors: Yu Li, Yuan Huang, Tao Wang, Caiyu Fan, Xiansheng Cai, Sihan Hu, Xinzijian Liu, Cheng Shi, Mingjun Xu, Zhen Wang, Yan Wang, Xiangqi Jin, Tianhan Zhang, Linfeng Zhang, Lei Wang, Youjin Deng, Pan Zhang, Weijie Sun, Xingyu Li, Weinan E, Linfeng Zhang, Zhiyuan Yao, Kun Chen
Abstract: Most scientific materials compress reasoning, presenting conclusions while omitting the derivational chains that justify them. This compression hinders verification by lacking explicit, step-wise justifications and inhibits cross-domain links by collapsing the very pathways that establish the logical and causal connections between concepts. We introduce a scalable framework that decompresses scientific reasoning, constructing a verifiable Long Chain-of-Thought (LCoT) knowledge base and projecting it into an emergent encyclopedia, SciencePedia. Our pipeline operationalizes an endpoint-driven, reductionist strategy: a Socratic agent, guided by a curriculum of around 200 courses, generates approximately 3 million first-principles questions. To ensure high fidelity, multiple independent solver models generate LCoTs, which are then rigorously filtered by prompt sanitization and cross-model answer consensus, retaining only those with verifiable endpoints. This verified corpus powers the Brainstorm Search Engine, which performs inverse knowledge search -- retrieving diverse, first-principles derivations that culminate in a target concept. This engine, in turn, feeds the Plato synthesizer, which narrates these verified chains into coherent articles. The initial SciencePedia comprises approximately 200,000 fine-grained entries spanning mathematics, physics, chemistry, biology, engineering, and computation. In evaluations across six disciplines, Plato-synthesized articles (conditioned on retrieved LCoTs) exhibit substantially higher knowledge-point density and significantly lower factual error rates than an equally-prompted baseline without retrieval (as judged by an external LLM). Built on this verifiable LCoT knowledge base, this reasoning-centric approach enables trustworthy, cross-domain scientific synthesis at scale and establishes the foundation for an ever-expanding encyclopedia.
Authors: Jinwen Tang, Yi Shang
Abstract: Conventional online surveys provide limited personalization, often resulting in low engagement and superficial responses. Although AI survey chatbots improve convenience, most are still reactive: they rely on fixed dialogue trees or static prompt templates and therefore cannot adapt within a session to fit individual users, which leads to generic follow-ups and weak response quality. We address these limitations with AURA (Adaptive Understanding through Reinforcement Learning for Assessment), a reinforcement learning framework for AI-driven adaptive conversational surveys. AURA quantifies response quality using a four-dimensional LSDE metric (Length, Self-disclosure, Emotion, and Specificity) and selects follow-up question types via an epsilon-greedy policy that updates the expected quality gain within each session. Initialized with priors extracted from 96 prior campus-climate conversations (467 total chatbot-user exchanges), the system balances exploration and exploitation across 10-15 dialogue exchanges, dynamically adapting to individual participants in real time. In controlled evaluations, AURA achieved a +0.076 mean gain in response quality and a statistically significant improvement over non-adaptive baselines (p=0.044, d=0.66), driven by a 63% reduction in specification prompts and a 10x increase in validation behavior. These results demonstrate that reinforcement learning can give survey chatbots improved adaptivity, transforming static questionnaires into interactive, self-improving assessment systems.
Authors: Xinyue Yang, Chen Zheng, Yaoyang Hou, Renhao Zhang, Yinyan Zhang, Yanjun Wu, Heng Zhang
Abstract: Configuration tuning is critical for database performance. Although recent advancements in database tuning have shown promising results in throughput and latency improvement, challenges remain. First, the vast knob space makes direct optimization unstable and slow to converge. Second, reinforcement learning pipelines often lack effective warm-start guidance and require long offline training. Third, transferability is limited: when hardware or workloads change, existing models typically require substantial retraining to recover performance. To address these limitations, we propose L2T-Tune, a new LLM-guided hybrid database tuning framework that features a three-stage pipeline: Stage one performs a warm start that simultaneously generates uniform samples across the knob space and logs them into a shared pool; Stage two leverages a large language model to mine and prioritize tuning hints from manuals and community documents for rapid convergence. Stage three uses the warm-start sample pool to reduce the dimensionality of knobs and state features, then fine-tunes the configuration with the Twin Delayed Deep Deterministic Policy Gradient algorithm. We conduct experiments on L2T-Tune and the state-of-the-art models. Compared with the best-performing alternative, our approach improves performance by an average of 37.1% across all workloads, and by up to 73% on TPC-C. Compared with models trained with reinforcement learning, it achieves rapid convergence in the offline tuning stage on a single server. Moreover, during the online tuning stage, it only takes 30 steps to achieve best results.
Authors: Mohamed Bouadi, Pratinav Seth, Aditya Tanna, Vinay Kumar Sankarapu
Abstract: Tabular data remain the predominant format for real-world applications. Yet, developing effective neural models for tabular data remains challenging due to heterogeneous feature types and complex interactions occurring at multiple scales. Recent advances in tabular in-context learning (ICL), such as TabPFN and TabICL, have achieved state-of-the-art performance comparable to gradient-boosted trees (GBTs) without task-specific fine-tuning. However, current architectures exhibit key limitations: (1) single-scale feature processing that overlooks hierarchical dependencies, (2) dense attention with quadratic scaling in table width, and (3) strictly sequential component processing that prevents iterative representation refinement and cross-component communication. To address these challenges, we introduce Orion-MSP, a tabular ICL architecture featuring three key innovations: (1) multi-scale processing to capture hierarchical feature interactions; (2) block-sparse attention combining windowed, global, and random patterns for scalable efficiency and long-range connectivity; and (3) a Perceiver-style memory enabling safe bidirectional information flow across components. Across diverse benchmarks, Orion-MSP matches or surpasses state-of-the-art performance while scaling effectively to high-dimensional tables, establishing a new standard for efficient tabular in-context learning. The model is publicly available at https://github.com/Lexsi-Labs/Orion-MSP .
Authors: Zeqi Ye, Qijie Zhu, Molei Tao, Minshuo Chen
Abstract: Diffusion models have achieved remarkable success across diverse domains, but they remain vulnerable to memorization -- reproducing training data rather than generating novel outputs. This not only limits their creative potential but also raises concerns about privacy and safety. While empirical studies have explored mitigation strategies, theoretical understanding of memorization remains limited. We address this gap through developing a dual-separation result via two complementary perspectives: statistical estimation and network approximation. From the estimation side, we show that the ground-truth score function does not minimize the empirical denoising loss, creating a separation that drives memorization. From the approximation side, we prove that implementing the empirical score function requires network size to scale with sample size, spelling a separation compared to the more compact network representation of the ground-truth score function. Guided by these insights, we develop a pruning-based method that reduces memorization while maintaining generation quality in diffusion transformers.
Authors: Zhuo Zhang, Xiong Xiong, Sen Zhang, Yuan Zhao, Xi Yang
Abstract: PDEs arise ubiquitously in science and engineering, where solutions depend on parameters (physical properties, boundary conditions, geometry). Traditional numerical methods require re-solving the PDE for each parameter, making parameter space exploration prohibitively expensive. Recent machine learning advances, particularly physics-informed neural networks (PINNs) and neural operators, have revolutionized parametric PDE solving by learning solution operators that generalize across parameter spaces. We critically analyze two main paradigms: (1) PINNs, which embed physical laws as soft constraints and excel at inverse problems with sparse data, and (2) neural operators (e.g., DeepONet, Fourier Neural Operator), which learn mappings between infinite-dimensional function spaces and achieve unprecedented generalization. Through comparisons across fluid dynamics, solid mechanics, heat transfer, and electromagnetics, we show neural operators can achieve computational speedups of $10^3$ to $10^5$ times faster than traditional solvers for multi-query scenarios, while maintaining comparable accuracy. We provide practical guidance for method selection, discuss theoretical foundations (universal approximation, convergence), and identify critical open challenges: high-dimensional parameters, complex geometries, and out-of-distribution generalization. This work establishes a unified framework for understanding parametric PDE solvers via operator learning, offering a comprehensive, incrementally updated resource for this rapidly evolving field